8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C28H32N6O2 — CID 134289326

IUPAC8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccnc([C@H](C)OC)c4)ncn3)cccc12
InChIInChI=1S/C28H32N6O2/c1-17(18(2)21-7-6-8-22-23(28(35)29-4)10-12-31-27(21)22)15-32-26-14-25(33-16-34-26)20-9-11-30-24(13-20)19(3)36-5/h6-14,16-19H,15H2,1-5H3,(H,29,35)(H,32,33,34)/t17-,18?,19+/m1/s1
InChIKeyKMYQNUSQSXDHEU-KGNCLDLBSA-N
MW484.60 g/mol
LogP5.01
Rot. Bonds9

About 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 134289326) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID134289326
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccnc([C@H](C)OC)c4)ncn3)cccc12
InChIInChI=1S/C28H32N6O2/c1-17(18(2)21-7-6-8-22-23(28(35)29-4)10-12-31-27(21)22)15-32-26-14-25(33-16-34-26)20-9-11-30-24(13-20)19(3)36-5/h6-14,16-19H,15H2,1-5H3,(H,29,35)(H,32,33,34)/t17-,18?,19+/m1/s1
InChIKeyKMYQNUSQSXDHEU-KGNCLDLBSA-N
XLogP5.01
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
CID 123691602
8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123160704
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
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
8-[4-[[6-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123881024
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
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 123592013
8-[(2S)-1-[[6-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982830
N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159236104
8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982835

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 134289326) is 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4ccnc([C@H](C)OC)c4)ncn3)cccc12.
What is the InChIKey of 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is KMYQNUSQSXDHEU-KGNCLDLBSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-17(18(2)21-7-6-8-22-23(28(35)29-4)10-12-31-27(21)22)15-32-26-14-25(33-16-34-26)20-9-11-30-24(13-20)19(3)36-5/h6-14,16-19H,15H2,1-5H3,(H,29,35)(H,32,33,34)/t17-,18?,19+/m1/s1.
What are the key properties of 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).