8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C29H31N5O3 — CID 123160704

IUPAC8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(C)CNc3cc(-c4ccc(C5(O)COC5)cc4)ncn3)cccc12
InChIInChI=1S/C29H31N5O3/c1-18(19(2)22-5-4-6-23-24(28(35)30-3)11-12-31-27(22)23)14-32-26-13-25(33-17-34-26)20-7-9-21(10-8-20)29(36)15-37-16-29/h4-13,17-19,36H,14-16H2,1-3H3,(H,30,35)(H,32,33,34)
InChIKeyAQASZGXUSNYATO-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.12
Rot. Bonds8

About 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123160704) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123160704
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)C(C)CNc3cc(-c4ccc(C5(O)COC5)cc4)ncn3)cccc12
InChIInChI=1S/C29H31N5O3/c1-18(19(2)22-5-4-6-23-24(28(35)30-3)11-12-31-27(22)23)14-32-26-13-25(33-17-34-26)20-7-9-21(10-8-20)29(36)15-37-16-29/h4-13,17-19,36H,14-16H2,1-3H3,(H,30,35)(H,32,33,34)
InChIKeyAQASZGXUSNYATO-UHFFFAOYSA-N
XLogP4.12
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]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-[(3S)-4-[[6-[2-[(1S)-1-methoxyethyl]-4-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 134289326
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-[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-[3-methyl-4-[[6-(2-methyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123450005
8-[(2S)-1-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118029910
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
CID 135217671
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-(4-ethylsulfonylphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 161390100
N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123420501

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 123160704) is 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)C(C)CNc3cc(-c4ccc(C5(O)COC5)cc4)ncn3)cccc12.
What is the InChIKey of 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is AQASZGXUSNYATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18(19(2)22-5-4-6-23-24(28(35)30-3)11-12-31-27(22)23)14-32-26-13-25(33-17-34-26)20-7-9-21(10-8-20)29(36)15-37-16-29/h4-13,17-19,36H,14-16H2,1-3H3,(H,30,35)(H,32,33,34).
What are the key properties of 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?
8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[6-[4-(3-hydroxyoxetan-3-yl)phenyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123160704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).