1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C30H29ClFN7O2 — CID 167140471

About 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 167140471) has the molecular formula C30H29ClFN7O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 167140471
• Molecular Formula: C30H29ClFN7O2
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.21
• IUPAC Name: 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2nc(-c3cncc4cccc(Cl)c34)ccc12
• InChI: InChI=1S/C30H29ClFN7O2/c1-3-26(40)38-10-9-24-25(38)15-39(24)29-20-7-8-23(21-13-33-12-17-5-4-6-22(31)27(17)21)34-28(20)35-30(36-29)41-16-19-11-18(32)14-37(19)2/h3-8,12-13,18-19,24-25H,1,9-11,14-16H2,2H3/t18-,19+,24-,25-/m1/s1
• InChIKey: NYOZYYZPMHAHCU-APTYZTEPSA-N
• XLogP: 4.29
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	4.29
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 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 167140471) is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2nc(-c3cncc4cccc(Cl)c34)ccc12.

What is the InChIKey of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is NYOZYYZPMHAHCU-APTYZTEPSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-3-26(40)38-10-9-24-25(38)15-39(24)29-20-7-8-23(21-13-33-12-17-5-4-6-22(31)27(17)21)34-28(20)35-30(36-29)41-16-19-11-18(32)14-37(19)2/h3-8,12-13,18-19,24-25H,1,9-11,14-16H2,2H3/t18-,19+,24-,25-/m1/s1.

What are the key properties of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 574.06 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167140471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).