6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C31H32ClFN6O4 — CID 174240734

About 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 174240734) has the molecular formula C31H32ClFN6O4 and a molecular weight of 607.09 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 174240734
• Molecular Formula: C31H32ClFN6O4
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.22
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@@H]3O[C@H]3CO)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C31H32ClFN6O4/c1-16(2)24-26(17(3)9-10-34-24)39-29-20(13-21(32)25(35-29)19-7-5-6-8-22(19)33)28(36-31(39)42)38-12-11-37(14-18(38)4)30(41)27-23(15-40)43-27/h5-10,13,16,18,23,27,40H,11-12,14-15H2,1-4H3/t18?,23-,27+/m0/s1
• InChIKey: UPNPGIBFJWOTFY-BYRPMQLQSA-N
• XLogP: 3.86
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 174240734) is 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@@H]3O[C@H]3CO)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is UPNPGIBFJWOTFY-BYRPMQLQSA-N. The full InChI is InChI=1S/C31H32ClFN6O4/c1-16(2)24-26(17(3)9-10-34-24)39-29-20(13-21(32)25(35-29)19-7-5-6-8-22(19)33)28(36-31(39)42)38-12-11-37(14-18(38)4)30(41)27-23(15-40)43-27/h5-10,13,16,18,23,27,40H,11-12,14-15H2,1-4H3/t18?,23-,27+/m0/s1.

What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 607.09 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 174240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).