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

C27H32F3N5O4 — CID 164918570

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

1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 164918570) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 164918570
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1C1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C27H32F3N5O4/c1-15(17-6-5-7-20(22(17)28)27(29,30)26(2,3)38)33-23-19-12-18(25(39-4)34-24(19)32-14-31-23)16-8-10-35(11-9-16)21(37)13-36/h5-7,12,14-16,36,38H,8-11,13H2,1-4H3,(H,31,32,33,34)/t15-/m1/s1
• InChIKey: QNXQHVKXGTWAIE-OAHLLOKOSA-N
• XLogP: 3.91
• TPSA: 120.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone (CID 164918570) is 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone.

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

The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone is COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1C1CCN(C(=O)CO)CC1.

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

The InChIKey is QNXQHVKXGTWAIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-15(17-6-5-7-20(22(17)28)27(29,30)26(2,3)38)33-23-19-12-18(25(39-4)34-24(19)32-14-31-23)16-8-10-35(11-9-16)21(37)13-36/h5-7,12,14-16,36,38H,8-11,13H2,1-4H3,(H,31,32,33,34)/t15-/m1/s1.

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

1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 547.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 164918570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).