2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C38H49F4N13 — CID 159319897

About 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 159319897) has the molecular formula C38H49F4N13 and a molecular weight of 763.89 g/mol. Its IUPAC name is 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 159319897
• Molecular Formula: C38H49F4N13
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.42
• IUPAC Name: 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCN(CC#N)C3)n1.Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1
• InChI: InChI=1S/C20H25F2N7.C18H24F2N6/c1-13-11-14(2)29(27-13)19-25-17-12-28(10-8-23)9-5-16(17)18(26-19)24-15-3-6-20(21,22)7-4-15;1-11-9-12(2)26(25-11)17-23-15-10-21-8-5-14(15)16(24-17)22-13-3-6-18(19,20)7-4-13/h11,15H,3-7,9-10,12H2,1-2H3,(H,24,25,26);9,13,21H,3-8,10H2,1-2H3,(H,22,23,24)
• InChIKey: LDPXZPUDTRLACG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 150.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 159319897) is 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCN(CC#N)C3)n1.Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1.

What is the InChIKey of 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is LDPXZPUDTRLACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7.C18H24F2N6/c1-13-11-14(2)29(27-13)19-25-17-12-28(10-8-23)9-5-16(17)18(26-19)24-15-3-6-20(21,22)7-4-15;1-11-9-12(2)26(25-11)17-23-15-10-21-8-5-14(15)16(24-17)22-13-3-6-18(19,20)7-4-13/h11,15H,3-7,9-10,12H2,1-2H3,(H,24,25,26);9,13,21H,3-8,10H2,1-2H3,(H,22,23,24).

What are the key properties of 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 763.89 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetonitrile;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159319897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).