1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one

C27H28ClFN6O3 — CID 172864009

About 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one

1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 172864009) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 172864009
• Molecular Formula: C27H28ClFN6O3
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.19
• IUPAC Name: 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4c(O)cccc4F)c(Cl)cc23)C2CC21
• InChI: InChI=1S/C27H28ClFN6O3/c1-3-22(37)34-10-11-35(20-13-19(20)34)26-16-12-17(28)24(23-18(29)7-4-8-21(23)36)30-25(16)31-27(32-26)38-14-15-6-5-9-33(15)2/h3-4,7-8,12,15,19-20,36H,1,5-6,9-11,13-14H2,2H3/t15-,19?,20?/m0/s1
• InChIKey: ZSVQBTQQJKLRII-VMEOHVCESA-N
• XLogP: 3.64
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	3.64
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-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one (CID 172864009) is 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4c(O)cccc4F)c(Cl)cc23)C2CC21.

What is the InChIKey of 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is ZSVQBTQQJKLRII-VMEOHVCESA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-3-22(37)34-10-11-35(20-13-19(20)34)26-16-12-17(28)24(23-18(29)7-4-8-21(23)36)30-25(16)31-27(32-26)38-14-15-6-5-9-33(15)2/h3-4,7-8,12,15,19-20,36H,1,5-6,9-11,13-14H2,2H3/t15-,19?,20?/m0/s1.

What are the key properties of 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one?

1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 539.01 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 172864009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).