(Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

C32H28ClF2N7O2 — CID 172577251

About (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

(Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 172577251) has the molecular formula C32H28ClF2N7O2 and a molecular weight of 616.07 g/mol. Its IUPAC name is (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 172577251
• Molecular Formula: C32H28ClF2N7O2
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.20
• IUPAC Name: (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: COc1nc(N(C)C2CCCN(C(=O)/C(F)=C/c3ccnc(C)n3)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C32H28ClF2N7O2/c1-18-36-13-12-20(38-18)15-25(34)31(43)42-14-6-9-21(17-42)41(2)30-23-16-37-28(27(35)29(23)39-32(40-30)44-3)22-10-4-7-19-8-5-11-24(33)26(19)22/h4-5,7-8,10-13,15-16,21H,6,9,14,17H2,1-3H3/b25-15-
• InChIKey: RRAAAFUJFLDNLY-MYYYXRDXSA-N
• XLogP: 6.18
• TPSA: 97.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.07
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (CID 172577251) is (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is COc1nc(N(C)C2CCCN(C(=O)/C(F)=C/c3ccnc(C)n3)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is RRAAAFUJFLDNLY-MYYYXRDXSA-N. The full InChI is InChI=1S/C32H28ClF2N7O2/c1-18-36-13-12-20(38-18)15-25(34)31(43)42-14-6-9-21(17-42)41(2)30-23-16-37-28(27(35)29(23)39-32(40-30)44-3)22-10-4-7-19-8-5-11-24(33)26(19)22/h4-5,7-8,10-13,15-16,21H,6,9,14,17H2,1-3H3/b25-15-.

What are the key properties of (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

(Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 616.07 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 172577251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).