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

C23H22ClF2N5O — CID 164918591

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

1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918591) 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-[(2S)-1,1-difluoro-2-hydroxypropyl]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-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918591
• Molecular Formula: C23H22ClF2N5O
• Molecular Weight: 457.91 g/mol
• Exact Mass: 457.15
• IUPAC Name: 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]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@H](C)O)c2)c2cc(C3(C#N)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C23H22ClF2N5O/c1-12(15-5-4-6-16(9-15)23(25,26)13(2)32)28-20-17-10-18(22(11-27)7-8-22)19(24)31-21(17)30-14(3)29-20/h4-6,9-10,12-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t12-,13+/m1/s1
• InChIKey: PQTNDUIVHWOQID-OLZOCXBDSA-N
• XLogP: 5.19
• 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	5.19
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-[(2S)-1,1-difluoro-2-hydroxypropyl]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-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918591) is 1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]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-[(2S)-1,1-difluoro-2-hydroxypropyl]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-[(2S)-1,1-difluoro-2-hydroxypropyl]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@H](C)O)c2)c2cc(C3(C#N)CC3)c(Cl)nc2n1.

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

The InChIKey is PQTNDUIVHWOQID-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H22ClF2N5O/c1-12(15-5-4-6-16(9-15)23(25,26)13(2)32)28-20-17-10-18(22(11-27)7-8-22)19(24)31-21(17)30-14(3)29-20/h4-6,9-10,12-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t12-,13+/m1/s1.

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

1-[7-chloro-4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 457.91 g/mol, XLogP of 5.19, 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-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).