6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile

C29H25ClFN7O3 — CID 146254415

About 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile

6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile (PubChem CID 146254415) has the molecular formula C29H25ClFN7O3 and a molecular weight of 574.02 g/mol. Its IUPAC name is 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile
• PubChem CID: 146254415
• Molecular Formula: C29H25ClFN7O3
• Molecular Weight: 574.02 g/mol
• Exact Mass: 573.17
• IUPAC Name: 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ncc(C#N)cc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H25ClFN7O3/c1-4-18-11-17(13-32)14-33-26(18)38-28-19(12-20(30)25(34-28)24-21(31)7-6-8-22(24)39)27(35-29(38)41)37-10-9-36(15-16(37)3)23(40)5-2/h5-8,11-12,14,16,39H,2,4,9-10,15H2,1,3H3/t16-/m0/s1
• InChIKey: CUKGOXVXDVQMDN-INIZCTEOSA-N
• XLogP: 4.00
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.02
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile?

The IUPAC name of 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile (CID 146254415) is 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile?

The canonical SMILES for 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncc(C#N)cc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile?

The InChIKey is CUKGOXVXDVQMDN-INIZCTEOSA-N. The full InChI is InChI=1S/C29H25ClFN7O3/c1-4-18-11-17(13-32)14-33-26(18)38-28-19(12-20(30)25(34-28)24-21(31)7-6-8-22(24)39)27(35-29(38)41)37-10-9-36(15-16(37)3)23(40)5-2/h5-8,11-12,14,16,39H,2,4,9-10,15H2,1,3H3/t16-/m0/s1.

What are the key properties of 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile?

6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile has a molecular weight of 574.02 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-5-ethylpyridine-3-carbonitrile is sourced from PubChem (CID 146254415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).