[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

C154H236F3N41O5 — CID 160949923

IUPAC[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)(C)C(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CC(C)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIInChI=1S/C33H44F3N9O.C32H52N8O.2C30H48N8O.C29H44N8O/c34-33(35,36)26-6-4-9-28(20-26)41-32(46)45-18-16-44(17-19-45)30-21-29(37)42-31(43-30)40-23-25-12-10-24(11-13-25)22-38-14-5-15-39-27-7-2-1-3-8-27;1-27-24-31(40-18-16-38(17-19-40)14-15-39-20-22-41-23-21-39)37-32(36-27)35-26-29-10-8-28(9-11-29)25-33-12-5-13-34-30-6-3-2-4-7-30;1-30(2,3)28(39)38-18-16-37(17-19-38)27-20-26(31)35-29(36-27)34-22-24-12-10-23(11-13-24)21-32-14-7-15-33-25-8-5-4-6-9-25;1-23(2)19-29(39)38-17-15-37(16-18-38)28-20-27(31)35-30(36-28)34-22-25-11-9-24(10-12-25)21-32-13-6-14-33-26-7-4-3-5-8-26;30-26-19-27(36-15-17-37(18-16-36)28(38)24-11-12-24)35-29(34-26)33-21-23-9-7-22(8-10-23)20-31-13-4-14-32-25-5-2-1-3-6-25/h4,6,9-13,20-21,27,38-39H,1-3,5,7-8,14-19,22-23H2,(H,41,46)(H3,37,40,42,43);8-11,24,30,33-34H,2-7,12-23,25-26H2,1H3,(H,35,36,37);10-13,20,25,32-33H,4-9,14-19,21-22H2,1-3H3,(H3,31,34,35,36);9-12,20,23,26,32-33H,3-8,13-19,21-22H2,1-2H3,(H3,31,34,35,36);7-10,19,24-25,31-32H,1-6,11-18,20-21H2,(H3,30,33,34,35)
InChIKeySVPRYWUXPSWHPL-UHFFFAOYSA-N
MW2798.86 g/mol
LogP19.37
Rot. Bonds62

About [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine

[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 160949923) has the molecular formula C154H236F3N41O5 and a molecular weight of 2798.86 g/mol. Its IUPAC name is [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound Name[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
PubChem CID160949923
Molecular FormulaC154H236F3N41O5
Molecular Weight2798.86 g/mol
Exact Mass2796.94
IUPAC Name[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)(C)C(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CC(C)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIInChI=1S/C33H44F3N9O.C32H52N8O.2C30H48N8O.C29H44N8O/c34-33(35,36)26-6-4-9-28(20-26)41-32(46)45-18-16-44(17-19-45)30-21-29(37)42-31(43-30)40-23-25-12-10-24(11-13-25)22-38-14-5-15-39-27-7-2-1-3-8-27;1-27-24-31(40-18-16-38(17-19-40)14-15-39-20-22-41-23-21-39)37-32(36-27)35-26-29-10-8-28(9-11-29)25-33-12-5-13-34-30-6-3-2-4-7-30;1-30(2,3)28(39)38-18-16-37(17-19-38)27-20-26(31)35-29(36-27)34-22-24-12-10-23(11-13-24)21-32-14-7-15-33-25-8-5-4-6-9-25;1-23(2)19-29(39)38-17-15-37(16-18-38)28-20-27(31)35-30(36-28)34-22-25-11-9-24(10-12-25)21-32-13-6-14-33-26-7-4-3-5-8-26;30-26-19-27(36-15-17-37(18-16-36)28(38)24-11-12-24)35-29(34-26)33-21-23-9-7-22(8-10-23)20-31-13-4-14-32-25-5-2-1-3-6-25/h4,6,9-13,20-21,27,38-39H,1-3,5,7-8,14-19,22-23H2,(H,41,46)(H3,37,40,42,43);8-11,24,30,33-34H,2-7,12-23,25-26H2,1H3,(H,35,36,37);10-13,20,25,32-33H,4-9,14-19,21-22H2,1-3H3,(H3,31,34,35,36);9-12,20,23,26,32-33H,3-8,13-19,21-22H2,1-2H3,(H3,31,34,35,36);7-10,19,24-25,31-32H,1-6,11-18,20-21H2,(H3,30,33,34,35)
InChIKeySVPRYWUXPSWHPL-UHFFFAOYSA-N
XLogP19.37
TPSA538.61 Ų
H-Bond Donors20
H-Bond Acceptors41
Rotatable Bonds62
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002798.86
LogP ≤ 519.37
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 40777157
1-[4-[7-(cyclopropylmethyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-N-(ethylcarbamoyl)anilino]-1-ethyl-3-[4-[4-(3-ethylmorpholin-4-yl)-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 87299010
[ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 87496732
2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylic acid;1-ethyl-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 87496733
(E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 88970843
(E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 88970848
1-[2-[4-[2-[Methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 123706224
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
CID 123760326
21-[23-(2,2-Difluoropent-3-enoyl)-19-oxo-7,14,17,20,23,26,33-heptaza-5-azoniapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-5-yl]-20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 123812182
N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
CID 134511883
2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 134511931
ethane;N-(4-methyl-2-pyridinyl)-2-morpholin-4-yl-6-piperidin-3-ylpyrimidin-4-amine;N-(4-methyl-2-pyridinyl)-2-morpholin-4-yl-6-piperidin-4-ylpyrimidin-4-amine;1-[3-[2-morpholin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 144740205

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (CID 160949923) is [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is CC(C)(C)C(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CC(C)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.
What is the InChIKey of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is SVPRYWUXPSWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N9O.C32H52N8O.2C30H48N8O.C29H44N8O/c34-33(35,36)26-6-4-9-28(20-26)41-32(46)45-18-16-44(17-19-45)30-21-29(37)42-31(43-30)40-23-25-12-10-24(11-13-25)22-38-14-5-15-39-27-7-2-1-3-8-27;1-27-24-31(40-18-16-38(17-19-40)14-15-39-20-22-41-23-21-39)37-32(36-27)35-26-29-10-8-28(9-11-29)25-33-12-5-13-34-30-6-3-2-4-7-30;1-30(2,3)28(39)38-18-16-37(17-19-38)27-20-26(31)35-29(36-27)34-22-24-12-10-23(11-13-24)21-32-14-7-15-33-25-8-5-4-6-9-25;1-23(2)19-29(39)38-17-15-37(16-18-38)28-20-27(31)35-30(36-28)34-22-25-11-9-24(10-12-25)21-32-13-6-14-33-26-7-4-3-5-8-26;30-26-19-27(36-15-17-37(18-16-36)28(38)24-11-12-24)35-29(34-26)33-21-23-9-7-22(8-10-23)20-31-13-4-14-32-25-5-2-1-3-6-25/h4,6,9-13,20-21,27,38-39H,1-3,5,7-8,14-19,22-23H2,(H,41,46)(H3,37,40,42,43);8-11,24,30,33-34H,2-7,12-23,25-26H2,1H3,(H,35,36,37);10-13,20,25,32-33H,4-9,14-19,21-22H2,1-3H3,(H3,31,34,35,36);9-12,20,23,26,32-33H,3-8,13-19,21-22H2,1-2H3,(H3,31,34,35,36);7-10,19,24-25,31-32H,1-6,11-18,20-21H2,(H3,30,33,34,35).
What are the key properties of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine?
[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 2798.86 g/mol, XLogP of 19.37, 62 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 160949923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).