4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid

C189H195ClN54O9S7 — CID 158437888

IUPAC4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid
SMILESCC(C)c1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)NC3CCCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(N)cc2)nc(Nc2cc(C3CC3)[nH]n2)n1.O=C(O)c1cccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C27H25N7OS.C26H29N7OS.C25H28N8OS.C25H27N7OS.C24H25N7O2S.C24H25N7OS.C20H14ClN3O2S.C18H22N8/c1-17(2)24-32-26(34-27(33-24)31-21-12-13-22-23(14-21)36-16-29-22)30-20-10-8-19(9-11-20)25(35)28-15-18-6-4-3-5-7-18;1-16(2)23-31-25(33-26(32-23)30-20-12-13-21-22(14-20)35-15-27-21)29-19-10-8-17(9-11-19)24(34)28-18-6-4-3-5-7-18;1-16(2)22-29-24(31-25(30-22)28-19-8-9-20-21(14-19)35-15-26-20)27-18-6-4-17(5-7-18)23(34)33-12-10-32(3)11-13-33;1-16(2)22-29-24(31-25(30-22)28-19-10-11-20-21(14-19)34-15-26-20)27-18-8-6-17(7-9-18)23(33)32-12-4-3-5-13-32;1-15(2)21-28-23(30-24(29-21)27-18-7-8-19-20(13-18)34-14-25-19)26-17-5-3-16(4-6-17)22(32)31-9-11-33-12-10-31;1-15(2)21-28-23(26-17-7-5-16(6-8-17)22(32)31-11-3-4-12-31)30-24(29-21)27-18-9-10-19-20(13-18)33-14-25-19;21-15-10-22-19(9-12-2-1-3-14(6-12)20(25)26)24-17(15)7-13-4-5-16-18(8-13)27-11-23-16;1-10(2)16-22-17(20-13-7-5-12(19)6-8-13)24-18(23-16)21-15-9-14(25-26-15)11-3-4-11/h3-14,16-17H,15H2,1-2H3,(H,28,35)(H2,30,31,32,33,34);8-16,18H,3-7H2,1-2H3,(H,28,34)(H2,29,30,31,32,33);4-9,14-16H,10-13H2,1-3H3,(H2,27,28,29,30,31);6-11,14-16H,3-5,12-13H2,1-2H3,(H2,27,28,29,30,31);3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28,29,30);5-10,13-15H,3-4,11-12H2,1-2H3,(H2,26,27,28,29,30);1-6,8,10-11H,7,9H2,(H,25,26);5-11H,3-4,19H2,1-2H3,(H3,20,21,22,23,24,25,26)
InChIKeyHCLNDXYTAFJNBO-UHFFFAOYSA-N
MW3626.93 g/mol
LogP40.55
Rot. Bonds50

About 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid

4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid (PubChem CID 158437888) has the molecular formula C189H195ClN54O9S7 and a molecular weight of 3626.93 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid
PubChem CID158437888
Molecular FormulaC189H195ClN54O9S7
Molecular Weight3626.93 g/mol
Exact Mass3623.42
IUPAC Name4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid
SMILESCC(C)c1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)NC3CCCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(N)cc2)nc(Nc2cc(C3CC3)[nH]n2)n1.O=C(O)c1cccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C27H25N7OS.C26H29N7OS.C25H28N8OS.C25H27N7OS.C24H25N7O2S.C24H25N7OS.C20H14ClN3O2S.C18H22N8/c1-17(2)24-32-26(34-27(33-24)31-21-12-13-22-23(14-21)36-16-29-22)30-20-10-8-19(9-11-20)25(35)28-15-18-6-4-3-5-7-18;1-16(2)23-31-25(33-26(32-23)30-20-12-13-21-22(14-20)35-15-27-21)29-19-10-8-17(9-11-19)24(34)28-18-6-4-3-5-7-18;1-16(2)22-29-24(31-25(30-22)28-19-8-9-20-21(14-19)35-15-26-20)27-18-6-4-17(5-7-18)23(34)33-12-10-32(3)11-13-33;1-16(2)22-29-24(31-25(30-22)28-19-10-11-20-21(14-19)34-15-26-20)27-18-8-6-17(7-9-18)23(33)32-12-4-3-5-13-32;1-15(2)21-28-23(30-24(29-21)27-18-7-8-19-20(13-18)34-14-25-19)26-17-5-3-16(4-6-17)22(32)31-9-11-33-12-10-31;1-15(2)21-28-23(26-17-7-5-16(6-8-17)22(32)31-11-3-4-12-31)30-24(29-21)27-18-9-10-19-20(13-18)33-14-25-19;21-15-10-22-19(9-12-2-1-3-14(6-12)20(25)26)24-17(15)7-13-4-5-16-18(8-13)27-11-23-16;1-10(2)16-22-17(20-13-7-5-12(19)6-8-13)24-18(23-16)21-15-9-14(25-26-15)11-3-4-11/h3-14,16-17H,15H2,1-2H3,(H,28,35)(H2,30,31,32,33,34);8-16,18H,3-7H2,1-2H3,(H,28,34)(H2,29,30,31,32,33);4-9,14-16H,10-13H2,1-3H3,(H2,27,28,29,30,31);6-11,14-16H,3-5,12-13H2,1-2H3,(H2,27,28,29,30,31);3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28,29,30);5-10,13-15H,3-4,11-12H2,1-2H3,(H2,26,27,28,29,30);1-6,8,10-11H,7,9H2,(H,25,26);5-11H,3-4,19H2,1-2H3,(H3,20,21,22,23,24,25,26)
InChIKeyHCLNDXYTAFJNBO-UHFFFAOYSA-N
XLogP40.55
TPSA799.03 Ų
H-Bond Donors19
H-Bond Acceptors62
Rotatable Bonds50
Heavy Atoms260
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003626.93
LogP ≤ 540.55
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid (CID 158437888) is 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid is CC(C)c1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)NC3CCCCC3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3ncsc3c2)n1.CC(C)c1nc(Nc2ccc(N)cc2)nc(Nc2cc(C3CC3)[nH]n2)n1.O=C(O)c1cccc(Cc2ncc(Cl)c(Cc3ccc4ncsc4c3)n2)c1.
What is the InChIKey of 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid?
The InChIKey is HCLNDXYTAFJNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS.C26H29N7OS.C25H28N8OS.C25H27N7OS.C24H25N7O2S.C24H25N7OS.C20H14ClN3O2S.C18H22N8/c1-17(2)24-32-26(34-27(33-24)31-21-12-13-22-23(14-21)36-16-29-22)30-20-10-8-19(9-11-20)25(35)28-15-18-6-4-3-5-7-18;1-16(2)23-31-25(33-26(32-23)30-20-12-13-21-22(14-20)35-15-27-21)29-19-10-8-17(9-11-19)24(34)28-18-6-4-3-5-7-18;1-16(2)22-29-24(31-25(30-22)28-19-8-9-20-21(14-19)35-15-26-20)27-18-6-4-17(5-7-18)23(34)33-12-10-32(3)11-13-33;1-16(2)22-29-24(31-25(30-22)28-19-10-11-20-21(14-19)34-15-26-20)27-18-8-6-17(7-9-18)23(33)32-12-4-3-5-13-32;1-15(2)21-28-23(30-24(29-21)27-18-7-8-19-20(13-18)34-14-25-19)26-17-5-3-16(4-6-17)22(32)31-9-11-33-12-10-31;1-15(2)21-28-23(26-17-7-5-16(6-8-17)22(32)31-11-3-4-12-31)30-24(29-21)27-18-9-10-19-20(13-18)33-14-25-19;21-15-10-22-19(9-12-2-1-3-14(6-12)20(25)26)24-17(15)7-13-4-5-16-18(8-13)27-11-23-16;1-10(2)16-22-17(20-13-7-5-12(19)6-8-13)24-18(23-16)21-15-9-14(25-26-15)11-3-4-11/h3-14,16-17H,15H2,1-2H3,(H,28,35)(H2,30,31,32,33,34);8-16,18H,3-7H2,1-2H3,(H,28,34)(H2,29,30,31,32,33);4-9,14-16H,10-13H2,1-3H3,(H2,27,28,29,30,31);6-11,14-16H,3-5,12-13H2,1-2H3,(H2,27,28,29,30,31);3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28,29,30);5-10,13-15H,3-4,11-12H2,1-2H3,(H2,26,27,28,29,30);1-6,8,10-11H,7,9H2,(H,25,26);5-11H,3-4,19H2,1-2H3,(H3,20,21,22,23,24,25,26).
What are the key properties of 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid?
4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid has a molecular weight of 3626.93 g/mol, XLogP of 40.55, 50 rotatable bonds, 19 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminophenyl)-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclohexylbenzamide;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;3-[[4-(1,3-benzothiazol-6-ylmethyl)-5-chloropyrimidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 158437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).