7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C23H27ClFN5O2 — CID 160877178

About 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 160877178) has the molecular formula C23H27ClFN5O2 and a molecular weight of 459.95 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 160877178
• Molecular Formula: C23H27ClFN5O2
• Molecular Weight: 459.95 g/mol
• Exact Mass: 459.18
• IUPAC Name: 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: CC(C)c1nccc(CCO)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C23H27ClFN5O2/c1-13(2)18-19(15(8-11-31)7-9-26-18)30-22-16(12-17(25)20(24)27-22)21(28-23(30)32)29-10-5-4-6-14(29)3/h7,9,12-14,31H,4-6,8,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: BUZYNZTWFDDSDC-AWEZNQCLSA-N
• XLogP: 4.01
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.95
LogP ≤ 5	4.01
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-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 160877178) is 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one is CC(C)c1nccc(CCO)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(Cl)nc21.

What is the InChIKey of 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is BUZYNZTWFDDSDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c1-13(2)18-19(15(8-11-31)7-9-26-18)30-22-16(12-17(25)20(24)27-22)21(28-23(30)32)29-10-5-4-6-14(29)3/h7,9,12-14,31H,4-6,8,10-11H2,1-3H3/t14-/m0/s1.

What are the key properties of 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 459.95 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-fluoro-1-[4-(2-hydroxyethyl)-2-propan-2-yl-3-pyridinyl]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 160877178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).