3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide

C74H104N22O3 — CID 91074961

About 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide

3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide (PubChem CID 91074961) has the molecular formula C74H104N22O3 and a molecular weight of 1349.80 g/mol. Its IUPAC name is 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
• PubChem CID: 91074961
• Molecular Formula: C74H104N22O3
• Molecular Weight: 1349.80 g/mol
• Exact Mass: 1348.87
• IUPAC Name: 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
• SMILES: C#Cc1c(N[C@@H]2CCNC2)nc(Nc2cc(C(=O)NC)ccc2C)nc1N(C)CC(C)(C)C.CNC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N[C@@H]3CCNC3)c2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)nc(N(C)CC(C)(C)C)c2C#N)c1
• InChI: InChI=1S/2C25H35N7O.C24H34N8O/c1-16-11-12-17(23(33)27-5)13-20(16)29-21-19(14-26)22(32(6)15-25(2,3)4)31-24(30-21)28-18-9-7-8-10-18;1-8-19-21(28-18-11-12-27-14-18)30-24(31-22(19)32(7)15-25(3,4)5)29-20-13-17(23(33)26-6)10-9-16(20)2;1-15-7-8-16(22(33)26-5)11-19(15)29-21-18(12-25)20(28-17-9-10-27-13-17)30-23(31-21)32(6)14-24(2,3)4/h11-13,18H,7-10,15H2,1-6H3,(H,27,33)(H2,28,29,30,31);1,9-10,13,18,27H,11-12,14-15H2,2-7H3,(H,26,33)(H2,28,29,30,31);7-8,11,17,27H,9-10,13-14H2,1-6H3,(H,26,33)(H2,28,29,30,31)/t;18-;17-/m.11/s1
• InChIKey: HBMKEDIIGAVMGB-RBUITQSESA-N
• XLogP: 10.74
• TPSA: 318.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.80
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

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,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

The IUPAC name of 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide (CID 91074961) is 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide is C#Cc1c(N[C@@H]2CCNC2)nc(Nc2cc(C(=O)NC)ccc2C)nc1N(C)CC(C)(C)C.CNC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N[C@@H]3CCNC3)c2C#N)c1.CNC(=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,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

The InChIKey is HBMKEDIIGAVMGB-RBUITQSESA-N. The full InChI is InChI=1S/2C25H35N7O.C24H34N8O/c1-16-11-12-17(23(33)27-5)13-20(16)29-21-19(14-26)22(32(6)15-25(2,3)4)31-24(30-21)28-18-9-7-8-10-18;1-8-19-21(28-18-11-12-27-14-18)30-24(31-22(19)32(7)15-25(3,4)5)29-20-13-17(23(33)26-6)10-9-16(20)2;1-15-7-8-16(22(33)26-5)11-19(15)29-21-18(12-25)20(28-17-9-10-27-13-17)30-23(31-21)32(6)14-24(2,3)4/h11-13,18H,7-10,15H2,1-6H3,(H,27,33)(H2,28,29,30,31);1,9-10,13,18,27H,11-12,14-15H2,2-7H3,(H,26,33)(H2,28,29,30,31);7-8,11,17,27H,9-10,13-14H2,1-6H3,(H,26,33)(H2,28,29,30,31)/t;18-;17-/m.11/s1.

What are the key properties of 3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 1349.80 g/mol, XLogP of 10.74, 21 rotatable bonds, 11 hydrogen bond donors, and 22 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,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 91074961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).