3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile

C92H125N30O5- — CID 161234194

IUPAC3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESC/N=C(\[O-])c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1.CNc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CNc1nc(Nc2cc(C(N)=O)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CONC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)nc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C26H37N7O2.C25H35N7O2.C21H27N9.C20H27N7O/c1-17-8-9-18(24(34)28-5)14-21(17)29-22-20(15-27)23(33(7)16-26(2,3)4)31-25(30-22)35-19-10-12-32(6)13-11-19;1-16-11-12-17(23(33)31-34-6)13-20(16)28-21-19(14-26)22(32(5)15-25(2,3)4)30-24(29-21)27-18-9-7-8-10-18;1-13-7-8-14(17-24-12-25-29-17)9-16(13)26-18-15(10-22)19(28-20(23-5)27-18)30(6)11-21(2,3)4;1-12-7-8-13(16(22)28)9-15(12)24-17-14(10-21)18(26-19(23-5)25-17)27(6)11-20(2,3)4/h8-9,14,19H,10-13,16H2,1-7H3,(H,28,34)(H,29,30,31);11-13,18H,7-10,15H2,1-6H3,(H,31,33)(H2,27,28,29,30);7-9,12H,11H2,1-6H3,(H,24,25,29)(H2,23,26,27,28);7-9H,11H2,1-6H3,(H2,22,28)(H2,23,24,25,26)/p-1
InChIKeyOTZQTAKVUMMFTE-UHFFFAOYSA-M
MW1731.22 g/mol
LogP14.35
Rot. Bonds27

About 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile

3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 161234194) has the molecular formula C92H125N30O5- and a molecular weight of 1731.22 g/mol. Its IUPAC name is 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID161234194
Molecular FormulaC92H125N30O5-
Molecular Weight1731.22 g/mol
Exact Mass1730.05
IUPAC Name3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESC/N=C(\[O-])c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1.CNc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CNc1nc(Nc2cc(C(N)=O)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CONC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)nc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C26H37N7O2.C25H35N7O2.C21H27N9.C20H27N7O/c1-17-8-9-18(24(34)28-5)14-21(17)29-22-20(15-27)23(33(7)16-26(2,3)4)31-25(30-22)35-19-10-12-32(6)13-11-19;1-16-11-12-17(23(33)31-34-6)13-20(16)28-21-19(14-26)22(32(5)15-25(2,3)4)30-24(29-21)27-18-9-7-8-10-18;1-13-7-8-14(17-24-12-25-29-17)9-16(13)26-18-15(10-22)19(28-20(23-5)27-18)30(6)11-21(2,3)4;1-12-7-8-13(16(22)28)9-15(12)24-17-14(10-21)18(26-19(23-5)25-17)27(6)11-20(2,3)4/h8-9,14,19H,10-13,16H2,1-7H3,(H,28,34)(H,29,30,31);11-13,18H,7-10,15H2,1-6H3,(H,31,33)(H2,27,28,29,30);7-9,12H,11H2,1-6H3,(H,24,25,29)(H2,23,26,27,28);7-9H,11H2,1-6H3,(H2,22,28)(H2,23,24,25,26)/p-1
InChIKeyOTZQTAKVUMMFTE-UHFFFAOYSA-M
XLogP14.35
TPSA466.33 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.22
LogP ≤ 514.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (CID 161234194) is 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is C/N=C(\[O-])c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1.CNc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CNc1nc(Nc2cc(C(N)=O)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.CONC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)nc(N(C)CC(C)(C)C)c2C#N)c1.
What is the InChIKey of 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is OTZQTAKVUMMFTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H37N7O2.C25H35N7O2.C21H27N9.C20H27N7O/c1-17-8-9-18(24(34)28-5)14-21(17)29-22-20(15-27)23(33(7)16-26(2,3)4)31-25(30-22)35-19-10-12-32(6)13-11-19;1-16-11-12-17(23(33)31-34-6)13-20(16)28-21-19(14-26)22(32(5)15-25(2,3)4)30-24(29-21)27-18-9-7-8-10-18;1-13-7-8-14(17-24-12-25-29-17)9-16(13)26-18-15(10-22)19(28-20(23-5)27-18)30(6)11-21(2,3)4;1-12-7-8-13(16(22)28)9-15(12)24-17-14(10-21)18(26-19(23-5)25-17)27(6)11-20(2,3)4/h8-9,14,19H,10-13,16H2,1-7H3,(H,28,34)(H,29,30,31);11-13,18H,7-10,15H2,1-6H3,(H,31,33)(H2,27,28,29,30);7-9,12H,11H2,1-6H3,(H,24,25,29)(H2,23,26,27,28);7-9H,11H2,1-6H3,(H2,22,28)(H2,23,24,25,26)/p-1.
What are the key properties of 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 1731.22 g/mol, XLogP of 14.35, 27 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzenecarboximidate;4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161234194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).