8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C27H29N5O2 — CID 123371223

IUPAC8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCCC(C)(CNc1cc(-c2ccc(OC)cc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C27H29N5O2/c1-5-27(2,22-8-6-7-20-21(26(33)28-3)13-14-29-25(20)22)16-30-24-15-23(31-17-32-24)18-9-11-19(34-4)12-10-18/h6-15,17H,5,16H2,1-4H3,(H,28,33)(H,30,31,32)
InChIKeyFNHDOKJCJLBYCC-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.84
Rot. Bonds8

About 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123371223) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123371223
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCCC(C)(CNc1cc(-c2ccc(OC)cc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C27H29N5O2/c1-5-27(2,22-8-6-7-20-21(26(33)28-3)13-14-29-25(20)22)16-30-24-15-23(31-17-32-24)18-9-11-19(34-4)12-10-18/h6-15,17H,5,16H2,1-4H3,(H,28,33)(H,30,31,32)
InChIKeyFNHDOKJCJLBYCC-UHFFFAOYSA-N
XLogP4.84
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[2-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 134288939
8-[2-[[6-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 130428802
8-[2-[[6-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 130428727
4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
CID 135217671
8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
CID 123691602
8-[(2S)-1-[[6-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982830
8-[2-[[6-[4-(cyclopropylcarbamoyl)phenyl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 134289260
8-[(2S)-1-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118029910
8-[(2S)-1-[[6-(4-ethylsulfonylphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 161390100
8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428797
N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide
CID 134289217

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 123371223) is 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CCC(C)(CNc1cc(-c2ccc(OC)cc2)ncn1)c1cccc2c(C(=O)NC)ccnc12.
What is the InChIKey of 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is FNHDOKJCJLBYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-5-27(2,22-8-6-7-20-21(26(33)28-3)13-14-29-25(20)22)16-30-24-15-23(31-17-32-24)18-9-11-19(34-4)12-10-18/h6-15,17H,5,16H2,1-4H3,(H,28,33)(H,30,31,32).
What are the key properties of 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123371223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).