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

C24H25F2N5O2 — CID 164918480

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

1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918480) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918480
• Molecular Formula: C24H25F2N5O2
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.20
• IUPAC Name: 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3)c2cc1C1(C#N)CC1
• InChI: InChI=1S/C24H25F2N5O2/c1-14(15-6-5-7-16(10-15)24(25,26)22(2,3)32)30-19-17-11-18(23(12-27)8-9-23)21(33-4)31-20(17)29-13-28-19/h5-7,10-11,13-14,32H,8-9H2,1-4H3,(H,28,29,30,31)/t14-/m1/s1
• InChIKey: CFQAVYQKAFGXSC-CQSZACIVSA-N
• XLogP: 4.62
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918480) is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3)c2cc1C1(C#N)CC1.

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

The InChIKey is CFQAVYQKAFGXSC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-14(15-6-5-7-16(10-15)24(25,26)22(2,3)32)30-19-17-11-18(23(12-27)8-9-23)21(33-4)31-20(17)29-13-28-19/h5-7,10-11,13-14,32H,8-9H2,1-4H3,(H,28,29,30,31)/t14-/m1/s1.

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

1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 453.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).