1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H22ClF2N5O — CID 164918871

About 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918871) has the molecular formula C23H22ClF2N5O and a molecular weight of 457.91 g/mol. Its IUPAC name is 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918871
• Molecular Formula: C23H22ClF2N5O
• Molecular Weight: 457.91 g/mol
• Exact Mass: 457.15
• IUPAC Name: 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: C[C@@H](Nc1ncnc2nc(Cl)c(C3(C#N)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1
• InChI: InChI=1S/C23H22ClF2N5O/c1-13(14-5-4-6-15(9-14)23(25,26)21(2,3)32)30-19-16-10-17(22(11-27)7-8-22)18(24)31-20(16)29-12-28-19/h4-6,9-10,12-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t13-/m1/s1
• InChIKey: KTFGOGAMSXPIKM-CYBMUJFWSA-N
• XLogP: 5.27
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.91
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918871) is 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is C[C@@H](Nc1ncnc2nc(Cl)c(C3(C#N)CC3)cc12)c1cccc(C(F)(F)C(C)(C)O)c1.

What is the InChIKey of 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is KTFGOGAMSXPIKM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22ClF2N5O/c1-13(14-5-4-6-15(9-14)23(25,26)21(2,3)32)30-19-16-10-17(22(11-27)7-8-22)18(24)31-20(16)29-12-28-19/h4-6,9-10,12-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t13-/m1/s1.

What are the key properties of 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 457.91 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).