N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C32H37F3N8O — CID 134289039

IUPACN-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(NC5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H37F3N8O/c1-20(21(2)24-5-4-6-25-26(31(44)36-3)9-12-37-30(24)25)16-38-29-15-27(40-19-41-29)22-7-8-28(39-17-22)42-23-10-13-43(14-11-23)18-32(33,34)35/h4-9,12,15,17,19-21,23H,10-11,13-14,16,18H2,1-3H3,(H,36,44)(H,39,42)(H,38,40,41)/t20-,21?/m1/s1
InChIKeyUTXVEFPYFZTBDN-VQCQRNETSA-N
MW606.70 g/mol
LogP5.74
Rot. Bonds10

About N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 134289039) has the molecular formula C32H37F3N8O and a molecular weight of 606.70 g/mol. Its IUPAC name is N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID134289039
Molecular FormulaC32H37F3N8O
Molecular Weight606.70 g/mol
Exact Mass606.30
IUPAC NameN-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(NC5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C32H37F3N8O/c1-20(21(2)24-5-4-6-25-26(31(44)36-3)9-12-37-30(24)25)16-38-29-15-27(40-19-41-29)22-7-8-28(39-17-22)42-23-10-13-43(14-11-23)18-32(33,34)35/h4-9,12,15,17,19-21,23H,10-11,13-14,16,18H2,1-3H3,(H,36,44)(H,39,42)(H,38,40,41)/t20-,21?/m1/s1
InChIKeyUTXVEFPYFZTBDN-VQCQRNETSA-N
XLogP5.74
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide with MolForge

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Related Compounds

N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158911436
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159564595
N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428549
8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 158413579
8-[4-[[6-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123881024
8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123160704
N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123955080
8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 144832038
8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 134289326
8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 121440536
N-methyl-8-[3-methyl-4-[[6-(2-methyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123450005

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 134289039) is N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(NC5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12.
What is the InChIKey of N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is UTXVEFPYFZTBDN-VQCQRNETSA-N. The full InChI is InChI=1S/C32H37F3N8O/c1-20(21(2)24-5-4-6-25-26(31(44)36-3)9-12-37-30(24)25)16-38-29-15-27(40-19-41-29)22-7-8-28(39-17-22)42-23-10-13-43(14-11-23)18-32(33,34)35/h4-9,12,15,17,19-21,23H,10-11,13-14,16,18H2,1-3H3,(H,36,44)(H,39,42)(H,38,40,41)/t20-,21?/m1/s1.
What are the key properties of N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 134289039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).