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

C24H24F3N5O2 — CID 164918318

About 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]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)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918318) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]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)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918318
• Molecular Formula: C24H24F3N5O2
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]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)c3F)c2cc1C1(C#N)CC1
• InChI: InChI=1S/C24H24F3N5O2/c1-13(14-6-5-7-16(18(14)25)24(26,27)22(2,3)33)31-19-15-10-17(23(11-28)8-9-23)21(34-4)32-20(15)30-12-29-19/h5-7,10,12-13,33H,8-9H2,1-4H3,(H,29,30,31,32)/t13-/m1/s1
• InChIKey: NYBRNPUWSAWAAO-CYBMUJFWSA-N
• XLogP: 4.76
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	4.76
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)-2-fluorophenyl]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)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918318) is 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]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)-2-fluorophenyl]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)-2-fluorophenyl]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)c3F)c2cc1C1(C#N)CC1.

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

The InChIKey is NYBRNPUWSAWAAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-13(14-6-5-7-16(18(14)25)24(26,27)22(2,3)33)31-19-15-10-17(23(11-28)8-9-23)21(34-4)32-20(15)30-12-29-19/h5-7,10,12-13,33H,8-9H2,1-4H3,(H,29,30,31,32)/t13-/m1/s1.

What are the key properties of 1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]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)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 471.48 g/mol, XLogP of 4.76, 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)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).