N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C32H37F3N8O — CID 134289042

About N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 134289042) has the molecular formula C32H37F3N8O and a molecular weight of 606.70 g/mol. Its IUPAC name is N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• PubChem CID: 134289042
• Molecular Formula: C32H37F3N8O
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.30
• IUPAC Name: N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• SMILES: CC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(CC(F)(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
• InChI: InChI=1S/C32H37F3N8O/c1-4-31(2,25-7-5-6-23-24(30(44)36-3)8-11-37-29(23)25)18-40-28-15-26(41-20-42-28)22-16-38-27(39-17-22)14-21-9-12-43(13-10-21)19-32(33,34)35/h5-8,11,15-17,20-21H,4,9-10,12-14,18-19H2,1-3H3,(H,36,44)(H,40,41,42)/t31-/m0/s1
• InChIKey: OJGJSJRPPGQRDB-HKBQPEDESA-N
• XLogP: 5.44
• TPSA: 108.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 134289042) is N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(CC(F)(F)F)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12.

What is the InChIKey of N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The InChIKey is OJGJSJRPPGQRDB-HKBQPEDESA-N. The full InChI is InChI=1S/C32H37F3N8O/c1-4-31(2,25-7-5-6-23-24(30(44)36-3)8-11-37-29(23)25)18-40-28-15-26(41-20-42-28)22-16-38-27(39-17-22)14-21-9-12-43(13-10-21)19-32(33,34)35/h5-8,11,15-17,20-21H,4,9-10,12-14,18-19H2,1-3H3,(H,36,44)(H,40,41,42)/t31-/m0/s1.

What are the key properties of N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 134289042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).