1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H28ClFN6O3 — CID 155345069

About 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155345069) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155345069
• Molecular Formula: C26H28ClFN6O3
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C26H28ClFN6O3/c1-3-21(36)33-10-12-34(13-11-33)25-17-14-18(27)23(22-19(28)7-4-8-20(22)35)29-24(17)30-26(31-25)37-15-16-6-5-9-32(16)2/h3-4,7-8,14,16,35H,1,5-6,9-13,15H2,2H3/t16-/m0/s1
• InChIKey: GBVJGSTUECMBTP-INIZCTEOSA-N
• XLogP: 3.50
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
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 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155345069) is 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is GBVJGSTUECMBTP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-3-21(36)33-10-12-34(13-11-33)25-17-14-18(27)23(22-19(28)7-4-8-20(22)35)29-24(17)30-26(31-25)37-15-16-6-5-9-32(16)2/h3-4,7-8,14,16,35H,1,5-6,9-13,15H2,2H3/t16-/m0/s1.

What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 527.00 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155345069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).