7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

C₃₂H₄₄ClF₂N₇ — CID 164918431

About 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918431) has the molecular formula C₃₂H₄₄ClF₂N₇ and a molecular weight of 600.20 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918431
• Molecular Formula: C₃₂H₄₄ClF₂N₇
• Molecular Weight: 600.20 g/mol
• Exact Mass: 599.33
• IUPAC Name: 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCN(C(C)C)CC3)c2)c2cc(N3CCN(C(C)C)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C32H44ClF2N7/c1-20(2)40-12-10-25(11-13-40)32(34,35)26-9-7-8-24(18-26)22(5)36-30-27-19-28(29(33)39-31(27)38-23(6)37-30)42-16-14-41(15-17-42)21(3)4/h7-9,18-22,25H,10-17H2,1-6H3,(H,36,37,38,39)/t22-/m1/s1
• InChIKey: KJPNHAKTFSGTMB-JOCHJYFZSA-N
• XLogP: 6.90
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.20
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918431) is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCN(C(C)C)CC3)c2)c2cc(N3CCN(C(C)C)CC3)c(Cl)nc2n1.

What is the InChIKey of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is KJPNHAKTFSGTMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H44ClF2N7/c1-20(2)40-12-10-25(11-13-40)32(34,35)26-9-7-8-24(18-26)22(5)36-30-27-19-28(29(33)39-31(27)38-23(6)37-30)42-16-14-41(15-17-42)21(3)4/h7-9,18-22,25H,10-17H2,1-6H3,(H,36,37,38,39)/t22-/m1/s1.

What are the key properties of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?

7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 600.20 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164918431 — identifiers, structure, computed properties (public domain)

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