1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

C26H20ClF2N5O — CID 154643901

About 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (PubChem CID 154643901) has the molecular formula C26H20ClF2N5O and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
• PubChem CID: 154643901
• Molecular Formula: C26H20ClF2N5O
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.13
• IUPAC Name: 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2[C@H]1CCN2c1nc(C)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ncc12
• InChI: InChI=1S/C26H20ClF2N5O/c1-3-20(35)34-12-19-18(34)9-10-33(19)26-16-11-30-24(23(29)25(16)31-13(2)32-26)15-6-4-5-14-7-8-17(28)22(27)21(14)15/h3-8,11,18-19H,1,9-10,12H2,2H3/t18-,19-/m1/s1
• InChIKey: IKHNZJRVHKMEGY-RTBURBONSA-N
• XLogP: 5.06
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (CID 154643901) is 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2[C@H]1CCN2c1nc(C)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ncc12.

What is the InChIKey of 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

The InChIKey is IKHNZJRVHKMEGY-RTBURBONSA-N. The full InChI is InChI=1S/C26H20ClF2N5O/c1-3-20(35)34-12-19-18(34)9-10-33(19)26-16-11-30-24(23(29)25(16)31-13(2)32-26)15-6-4-5-14-7-8-17(28)22(27)21(14)15/h3-8,11,18-19H,1,9-10,12H2,2H3/t18-,19-/m1/s1.

What are the key properties of 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one has a molecular weight of 491.93 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5R)-2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 154643901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).