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

C24H24ClF2N5O — CID 164918846

About 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyrido[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]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918846) has the molecular formula C24H24ClF2N5O and a molecular weight of 471.94 g/mol. Its IUPAC name is 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyrido[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]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918846
• Molecular Formula: C24H24ClF2N5O
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.16
• IUPAC Name: 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2)c2cc(C3(C#N)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C24H24ClF2N5O/c1-13(15-6-5-7-16(10-15)24(26,27)22(3,4)33)29-20-17-11-18(23(12-28)8-9-23)19(25)32-21(17)31-14(2)30-20/h5-7,10-11,13,33H,8-9H2,1-4H3,(H,29,30,31,32)/t13-/m1/s1
• InChIKey: ZDLFLEVSOAFRJE-CYBMUJFWSA-N
• XLogP: 5.58
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	5.58
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]-2-methylpyrido[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]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918846) is 1-[7-chloro-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyrido[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]-2-methylpyrido[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]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2)c2cc(C3(C#N)CC3)c(Cl)nc2n1.

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

The InChIKey is ZDLFLEVSOAFRJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24ClF2N5O/c1-13(15-6-5-7-16(10-15)24(26,27)22(3,4)33)29-20-17-11-18(23(12-28)8-9-23)19(25)32-21(17)31-14(2)30-20/h5-7,10-11,13,33H,8-9H2,1-4H3,(H,29,30,31,32)/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]-2-methylpyrido[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]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 471.94 g/mol, XLogP of 5.58, 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]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).