7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

C28H35ClFN5O — CID 159827542

About 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 159827542) has the molecular formula C28H35ClFN5O and a molecular weight of 512.07 g/mol. Its IUPAC name is 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 159827542
• Molecular Formula: C28H35ClFN5O
• Molecular Weight: 512.07 g/mol
• Exact Mass: 511.25
• IUPAC Name: 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
• SMILES: CCC1(Cc2ccnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(Cl)nc32)CC1
• InChI: InChI=1S/C28H35ClFN5O/c1-6-28(10-11-28)14-19-9-12-31-22(16(2)3)23(19)35-26-20(13-21(30)24(29)32-26)25(33-27(35)36)34-15-17(4)7-8-18(34)5/h9,12-13,16-18H,6-8,10-11,14-15H2,1-5H3/t17-,18-/m0/s1
• InChIKey: NNAPHLBFORCCNI-ROUUACIJSA-N
• XLogP: 6.45
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.07
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 159827542) is 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is CCC1(Cc2ccnc(C(C)C)c2-n2c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(F)c(Cl)nc32)CC1.

What is the InChIKey of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The InChIKey is NNAPHLBFORCCNI-ROUUACIJSA-N. The full InChI is InChI=1S/C28H35ClFN5O/c1-6-28(10-11-28)14-19-9-12-31-22(16(2)3)23(19)35-26-20(13-21(30)24(29)32-26)25(33-27(35)36)34-15-17(4)7-8-18(34)5/h9,12-13,16-18H,6-8,10-11,14-15H2,1-5H3/t17-,18-/m0/s1.

What are the key properties of 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?

7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 512.07 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-[4-[(1-ethylcyclopropyl)methyl]-2-propan-2-yl-3-pyridinyl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 159827542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).