2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate

C120H138ClN27O19S — CID 159007512

IUPAC2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(OC)c3)n2)ccc1N1CCNCC1.COC(=O)c1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCO)nc2)nc1Nc1cccc2c1OCO2
InChIInChI=1S/C26H34N6O3S.C26H29N5O5.C25H29N5O4.C24H27ClN6O3.C19H19N5O4/c1-18-17-28-25(30-19-8-10-21(11-9-19)35-22-12-14-27-15-13-22)31-24(18)29-20-6-5-7-23(16-20)36(33,34)32-26(2,3)4;1-17-15-27-26(30-24(17)29-20-6-5-7-22-23(20)36-16-35-22)28-18-8-9-21(19(14-18)25(32)33-2)34-13-12-31-10-3-4-11-31;1-17-15-26-25(29-24(17)28-19-6-5-7-21-23(19)34-16-33-21)27-18-8-9-20(22(14-18)31-2)32-13-12-30-10-3-4-11-30;1-15-14-27-24(30-22(15)28-17-4-6-19(25)21(13-17)33-2)29-16-5-7-20(18(12-16)23(32)34-3)31-10-8-26-9-11-31;1-12-9-21-19(22-13-5-6-16(20-10-13)26-8-7-25)24-18(12)23-14-3-2-4-15-17(14)28-11-27-15/h5-11,16-17,22,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);4-7,12-14,26H,8-11H2,1-3H3,(H2,27,28,29,30);2-6,9-10,25H,7-8,11H2,1H3,(H2,21,22,23,24)
InChIKeyJSCIRIKLOMATSU-UHFFFAOYSA-N
MW2330.11 g/mol
LogP20.12
Rot. Bonds40

About 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate

2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate (PubChem CID 159007512) has the molecular formula C120H138ClN27O19S and a molecular weight of 2330.11 g/mol. Its IUPAC name is 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate.

Molecular Properties

Compound Name2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate
PubChem CID159007512
Molecular FormulaC120H138ClN27O19S
Molecular Weight2330.11 g/mol
Exact Mass2328.01
IUPAC Name2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(OC)c3)n2)ccc1N1CCNCC1.COC(=O)c1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCO)nc2)nc1Nc1cccc2c1OCO2
InChIInChI=1S/C26H34N6O3S.C26H29N5O5.C25H29N5O4.C24H27ClN6O3.C19H19N5O4/c1-18-17-28-25(30-19-8-10-21(11-9-19)35-22-12-14-27-15-13-22)31-24(18)29-20-6-5-7-23(16-20)36(33,34)32-26(2,3)4;1-17-15-27-26(30-24(17)29-20-6-5-7-22-23(20)36-16-35-22)28-18-8-9-21(19(14-18)25(32)33-2)34-13-12-31-10-3-4-11-31;1-17-15-26-25(29-24(17)28-19-6-5-7-21-23(19)34-16-33-21)27-18-8-9-20(22(14-18)31-2)32-13-12-30-10-3-4-11-30;1-15-14-27-24(30-22(15)28-17-4-6-19(25)21(13-17)33-2)29-16-5-7-20(18(12-16)23(32)34-3)31-10-8-26-9-11-31;1-12-9-21-19(22-13-5-6-16(20-10-13)26-8-7-25)24-18(12)23-14-3-2-4-15-17(14)28-11-27-15/h5-11,16-17,22,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);4-7,12-14,26H,8-11H2,1-3H3,(H2,27,28,29,30);2-6,9-10,25H,7-8,11H2,1H3,(H2,21,22,23,24)
InChIKeyJSCIRIKLOMATSU-UHFFFAOYSA-N
XLogP20.12
TPSA525.63 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds40
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002330.11
LogP ≤ 520.12
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate?
The IUPAC name of 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate (CID 159007512) is 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate.
What is the SMILES notation for 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate?
The canonical SMILES for 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate is COC(=O)c1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(OC)c3)n2)ccc1N1CCNCC1.COC(=O)c1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCO)nc2)nc1Nc1cccc2c1OCO2.
What is the InChIKey of 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate?
The InChIKey is JSCIRIKLOMATSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S.C26H29N5O5.C25H29N5O4.C24H27ClN6O3.C19H19N5O4/c1-18-17-28-25(30-19-8-10-21(11-9-19)35-22-12-14-27-15-13-22)31-24(18)29-20-6-5-7-23(16-20)36(33,34)32-26(2,3)4;1-17-15-27-26(30-24(17)29-20-6-5-7-22-23(20)36-16-35-22)28-18-8-9-21(19(14-18)25(32)33-2)34-13-12-31-10-3-4-11-31;1-17-15-26-25(29-24(17)28-19-6-5-7-21-23(19)34-16-33-21)27-18-8-9-20(22(14-18)31-2)32-13-12-30-10-3-4-11-30;1-15-14-27-24(30-22(15)28-17-4-6-19(25)21(13-17)33-2)29-16-5-7-20(18(12-16)23(32)34-3)31-10-8-26-9-11-31;1-12-9-21-19(22-13-5-6-16(20-10-13)26-8-7-25)24-18(12)23-14-3-2-4-15-17(14)28-11-27-15/h5-11,16-17,22,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);4-7,12-14,26H,8-11H2,1-3H3,(H2,27,28,29,30);2-6,9-10,25H,7-8,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate?
2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate has a molecular weight of 2330.11 g/mol, XLogP of 20.12, 40 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate is sourced from PubChem (CID 159007512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).