[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol

C33H37F6N9O — CID 87310511

About [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol

[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol (PubChem CID 87310511) has the molecular formula C33H37F6N9O and a molecular weight of 689.71 g/mol. Its IUPAC name is [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol.

Molecular Properties

• Compound Name: [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol
• PubChem CID: 87310511
• Molecular Formula: C33H37F6N9O
• Molecular Weight: 689.71 g/mol
• Exact Mass: 689.30
• IUPAC Name: [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1CO
• InChI: InChI=1S/C33H37F6N9O/c1-3-27-12-28(19-47(27)29-24(20-49)15-42-31(44-29)46-7-5-4-6-8-46)48(30-40-13-22(14-41-30)23-16-43-45(2)18-23)17-21-9-25(32(34,35)36)11-26(10-21)33(37,38)39/h9-11,13-16,18,27-28,49H,3-8,12,17,19-20H2,1-2H3/t27-,28?/m1/s1
• InChIKey: FDIVOOFICVNNKU-QXPUDEPPSA-N
• XLogP: 6.25
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol?

The IUPAC name of [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol (CID 87310511) is [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol.

What is the SMILES notation for [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol?

The canonical SMILES for [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1CO.

What is the InChIKey of [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol?

The InChIKey is FDIVOOFICVNNKU-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H37F6N9O/c1-3-27-12-28(19-47(27)29-24(20-49)15-42-31(44-29)46-7-5-4-6-8-46)48(30-40-13-22(14-41-30)23-16-43-45(2)18-23)17-21-9-25(32(34,35)36)11-26(10-21)33(37,38)39/h9-11,13-16,18,27-28,49H,3-8,12,17,19-20H2,1-2H3/t27-,28?/m1/s1.

What are the key properties of [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol?

[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol has a molecular weight of 689.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol is sourced from PubChem (CID 87310511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).