[4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol

C26H27F3N8O2 — CID 172626742

About [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol

[4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol (PubChem CID 172626742) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol.

Molecular Properties

• Compound Name: [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol
• PubChem CID: 172626742
• Molecular Formula: C26H27F3N8O2
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.22
• IUPAC Name: [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol
• SMILES: COc1cc(CO)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)F)c3)cn2)n1
• InChI: InChI=1S/C26H27F3N8O2/c1-39-21-8-15(14-38)7-19(27)24(21)25-31-5-4-22(35-25)34-23-9-20(36-6-2-3-17(30)13-36)18(11-32-23)16-10-33-37(12-16)26(28)29/h4-5,7-12,17,26,38H,2-3,6,13-14,30H2,1H3,(H,31,32,34,35)/t17-/m0/s1
• InChIKey: ZINXVYLRDZXEHX-KRWDZBQOSA-N
• XLogP: 4.11
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol?

The IUPAC name of [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol (CID 172626742) is [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol.

What is the SMILES notation for [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol?

The canonical SMILES for [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol is COc1cc(CO)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)F)c3)cn2)n1.

What is the InChIKey of [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol?

The InChIKey is ZINXVYLRDZXEHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c1-39-21-8-15(14-38)7-19(27)24(21)25-31-5-4-22(35-25)34-23-9-20(36-6-2-3-17(30)13-36)18(11-32-23)16-10-33-37(12-16)26(28)29/h4-5,7-12,17,26,38H,2-3,6,13-14,30H2,1H3,(H,31,32,34,35)/t17-/m0/s1.

What are the key properties of [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol?

[4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol has a molecular weight of 540.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol is sourced from PubChem (CID 172626742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).