3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C31H37FN8O — CID 134289311

IUPAC3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(C)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)c(F)cnc12
InChIInChI=1S/C31H37FN8O/c1-5-31(2,23-8-6-7-22-28(30(41)33-3)24(32)17-36-29(22)23)18-37-27-14-25(38-19-39-27)21-15-34-26(35-16-21)13-20-9-11-40(4)12-10-20/h6-8,14-17,19-20H,5,9-13,18H2,1-4H3,(H,33,41)(H,37,38,39)/t31-/m0/s1
InChIKeyZYHPNAUDBDYZDU-HKBQPEDESA-N
MW556.69 g/mol
LogP4.64
Rot. Bonds9

About 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 134289311) has the molecular formula C31H37FN8O and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID134289311
Molecular FormulaC31H37FN8O
Molecular Weight556.69 g/mol
Exact Mass556.31
IUPAC Name3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(C)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)c(F)cnc12
InChIInChI=1S/C31H37FN8O/c1-5-31(2,23-8-6-7-22-28(30(41)33-3)24(32)17-36-29(22)23)18-37-27-14-25(38-19-39-27)21-15-34-26(35-16-21)13-20-9-11-40(4)12-10-20/h6-8,14-17,19-20H,5,9-13,18H2,1-4H3,(H,33,41)(H,37,38,39)/t31-/m0/s1
InChIKeyZYHPNAUDBDYZDU-HKBQPEDESA-N
XLogP4.64
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 134289311) is 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CC[C@@](C)(CNc1cc(-c2cnc(CC3CCN(C)CC3)nc2)ncn1)c1cccc2c(C(=O)NC)c(F)cnc12.
What is the InChIKey of 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is ZYHPNAUDBDYZDU-HKBQPEDESA-N. The full InChI is InChI=1S/C31H37FN8O/c1-5-31(2,23-8-6-7-22-28(30(41)33-3)24(32)17-36-29(22)23)18-37-27-14-25(38-19-39-27)21-15-34-26(35-16-21)13-20-9-11-40(4)12-10-20/h6-8,14-17,19-20H,5,9-13,18H2,1-4H3,(H,33,41)(H,37,38,39)/t31-/m0/s1.
What are the key properties of 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-8-[(2R)-2-methyl-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 134289311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).