(E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one

C30H29ClFN7O2 — CID 169127742

About (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one

(E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 169127742) has the molecular formula C30H29ClFN7O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 169127742
• Molecular Formula: C30H29ClFN7O2
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.21
• IUPAC Name: (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: COc1nc(N2CCN(C(=O)/C=C/c3cc(C)nc(C)n3)CC2)c2cnc(-c3cccc(Cl)c3C3CC3)c(F)c2n1
• InChI: InChI=1S/C30H29ClFN7O2/c1-17-15-20(35-18(2)34-17)9-10-24(40)38-11-13-39(14-12-38)29-22-16-33-27(26(32)28(22)36-30(37-29)41-3)21-5-4-6-23(31)25(21)19-7-8-19/h4-6,9-10,15-16,19H,7-8,11-14H2,1-3H3/b10-9+
• InChIKey: YGQFDEYYWKPYLY-MDZDMXLPSA-N
• XLogP: 5.14
• TPSA: 97.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.14
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 (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one (CID 169127742) is (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one is COc1nc(N2CCN(C(=O)/C=C/c3cc(C)nc(C)n3)CC2)c2cnc(-c3cccc(Cl)c3C3CC3)c(F)c2n1.

What is the InChIKey of (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is YGQFDEYYWKPYLY-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-17-15-20(35-18(2)34-17)9-10-24(40)38-11-13-39(14-12-38)29-22-16-33-27(26(32)28(22)36-30(37-29)41-3)21-5-4-6-23(31)25(21)19-7-8-19/h4-6,9-10,15-16,19H,7-8,11-14H2,1-3H3/b10-9+.

What are the key properties of (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one?

(E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 574.06 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 169127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).