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

C39H54F4N12 — CID 160707362

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

N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 160707362) has the molecular formula C39H54F4N12 and a molecular weight of 766.94 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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: N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 160707362
• Molecular Formula: C39H54F4N12
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.45
• IUPAC Name: N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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(C(C)C)C3)n1.Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1
• InChI: InChI=1S/C21H30F2N6.C18H24F2N6/c1-13(2)28-10-7-17-18(12-28)25-20(29-15(4)11-14(3)27-29)26-19(17)24-16-5-8-21(22,23)9-6-16;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/h11,13,16H,5-10,12H2,1-4H3,(H,24,25,26);9,13,21H,3-8,10H2,1-2H3,(H,22,23,24)
• InChIKey: RRKASYBYAUEWPK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 126.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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 N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 160707362) is N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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 N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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 N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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(C(C)C)C3)n1.Cc1cc(C)n(-c2nc3c(c(NC4CCC(F)(F)CC4)n2)CCNC3)n1.

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

The InChIKey is RRKASYBYAUEWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6.C18H24F2N6/c1-13(2)28-10-7-17-18(12-28)25-20(29-15(4)11-14(3)27-29)26-19(17)24-16-5-8-21(22,23)9-6-16;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/h11,13,16H,5-10,12H2,1-4H3,(H,24,25,26);9,13,21H,3-8,10H2,1-2H3,(H,22,23,24).

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

N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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 766.94 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;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 160707362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).