1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile

C26H23ClFN7O — CID 166540152

About 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile

1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile (PubChem CID 166540152) has the molecular formula C26H23ClFN7O and a molecular weight of 503.97 g/mol. Its IUPAC name is 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile
• PubChem CID: 166540152
• Molecular Formula: C26H23ClFN7O
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.16
• IUPAC Name: 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile
• SMILES: C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(C4(C#N)CCC4)c(Cl)c3F)c2n1
• InChI: InChI=1S/C26H23ClFN7O/c1-2-21(36)35-12-15-10-16(35)11-34(15)20-7-6-19-24(33-20)25(31-14-30-19)32-18-5-4-17(22(27)23(18)28)26(13-29)8-3-9-26/h2,4-7,14-16H,1,3,8-12H2,(H,30,31,32)/t15-,16-/m0/s1
• InChIKey: OLNRPLQLUWAVOZ-HOTGVXAUSA-N
• XLogP: 4.48
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile (CID 166540152) is 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile is C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(C4(C#N)CCC4)c(Cl)c3F)c2n1.

What is the InChIKey of 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile?

The InChIKey is OLNRPLQLUWAVOZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H23ClFN7O/c1-2-21(36)35-12-15-10-16(35)11-34(15)20-7-6-19-24(33-20)25(31-14-30-19)32-18-5-4-17(22(27)23(18)28)26(13-29)8-3-9-26/h2,4-7,14-16H,1,3,8-12H2,(H,30,31,32)/t15-,16-/m0/s1.

What are the key properties of 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile?

1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 503.97 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-3-fluoro-4-[[6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 166540152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).