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

C31H26ClF2N7O2 — CID 172577178

About (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 172577178) has the molecular formula C31H26ClF2N7O2 and a molecular weight of 602.05 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]pyrrolidin-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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 172577178
• Molecular Formula: C31H26ClF2N7O2
• Molecular Weight: 602.05 g/mol
• Exact Mass: 601.18
• IUPAC Name: (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: COc1nc(N(C)C2CCN(C(=O)/C(F)=C/c3ccnc(C)n3)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C31H26ClF2N7O2/c1-17-35-12-10-19(37-17)14-24(33)30(42)41-13-11-20(16-41)40(2)29-22-15-36-27(26(34)28(22)38-31(39-29)43-3)21-8-4-6-18-7-5-9-23(32)25(18)21/h4-10,12,14-15,20H,11,13,16H2,1-3H3/b24-14-
• InChIKey: OAKLVSZFDSUDSK-OYKKKHCWSA-N
• XLogP: 5.79
• TPSA: 97.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.05
LogP ≤ 5	5.79
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]pyrrolidin-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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (CID 172577178) is (Z)-1-[3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is COc1nc(N(C)C2CCN(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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is OAKLVSZFDSUDSK-OYKKKHCWSA-N. The full InChI is InChI=1S/C31H26ClF2N7O2/c1-17-35-12-10-19(37-17)14-24(33)30(42)41-13-11-20(16-41)40(2)29-22-15-36-27(26(34)28(22)38-31(39-29)43-3)21-8-4-6-18-7-5-9-23(32)25(18)21/h4-10,12,14-15,20H,11,13,16H2,1-3H3/b24-14-.

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]pyrrolidin-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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 602.05 g/mol, XLogP of 5.79, 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]pyrrolidin-1-yl]-2-fluoro-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 172577178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).