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

C31H32ClFN6O2 — CID 155774902

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

6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155774902) has the molecular formula C31H32ClFN6O2 and a molecular weight of 575.09 g/mol. Its IUPAC name is 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 155774902
• Molecular Formula: C31H32ClFN6O2
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.23
• IUPAC Name: 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: CC(C)c1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc4ccoc34)nc21
• InChI: InChI=1S/C31H32ClFN6O2/c1-16(2)20-8-10-35-25(17(3)4)27(20)39-30-21(29(37-31(39)40)38-12-11-34-15-18(38)5)14-22(32)26(36-30)24-23(33)7-6-19-9-13-41-28(19)24/h6-10,13-14,16-18,34H,11-12,15H2,1-5H3/t18-/m0/s1
• InChIKey: YDEJCRQJPFUDRM-SFHVURJKSA-N
• XLogP: 6.43
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 155774902) is 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is CC(C)c1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc4ccoc34)nc21.

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

The InChIKey is YDEJCRQJPFUDRM-SFHVURJKSA-N. The full InChI is InChI=1S/C31H32ClFN6O2/c1-16(2)20-8-10-35-25(17(3)4)27(20)39-30-21(29(37-31(39)40)38-12-11-34-15-18(38)5)14-22(32)26(36-30)24-23(33)7-6-19-9-13-41-28(19)24/h6-10,13-14,16-18,34H,11-12,15H2,1-5H3/t18-/m0/s1.

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

6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 575.09 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(6-fluoro-1-benzofuran-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155774902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).