8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide

C24H24FN7O — CID 134289219

IUPAC8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide
SMILESCNC(=O)c1ncnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(F)nc4)ncn3)cccc12
InChIInChI=1S/C24H24FN7O/c1-14(10-28-21-9-19(29-12-30-21)16-7-8-20(25)27-11-16)15(2)17-5-4-6-18-22(17)31-13-32-23(18)24(33)26-3/h4-9,11-15H,10H2,1-3H3,(H,26,33)(H,28,29,30)/t14-,15?/m1/s1
InChIKeyLKANJAWTHOMEDF-GICMACPYSA-N
MW445.50 g/mol
LogP3.83
Rot. Bonds7

About 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide

8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide (PubChem CID 134289219) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide.

Molecular Properties

Compound Name8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide
PubChem CID134289219
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide
SMILESCNC(=O)c1ncnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(F)nc4)ncn3)cccc12
InChIInChI=1S/C24H24FN7O/c1-14(10-28-21-9-19(29-12-30-21)16-7-8-20(25)27-11-16)15(2)17-5-4-6-18-22(17)31-13-32-23(18)24(33)26-3/h4-9,11-15H,10H2,1-3H3,(H,26,33)(H,28,29,30)/t14-,15?/m1/s1
InChIKeyLKANJAWTHOMEDF-GICMACPYSA-N
XLogP3.83
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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
3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
N-methyl-8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]quinazoline-4-carboxamide
CID 123350740
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832050
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-[(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
8-[4-[[6-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123881024
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-[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-[3-methyl-4-[[6-(2-methyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123450005
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123955080

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide?
The IUPAC name of 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide (CID 134289219) is 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide.
What is the SMILES notation for 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide?
The canonical SMILES for 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide is CNC(=O)c1ncnc2c(C(C)[C@H](C)CNc3cc(-c4ccc(F)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide?
The InChIKey is LKANJAWTHOMEDF-GICMACPYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-14(10-28-21-9-19(29-12-30-21)16-7-8-20(25)27-11-16)15(2)17-5-4-6-18-22(17)31-13-32-23(18)24(33)26-3/h4-9,11-15H,10H2,1-3H3,(H,26,33)(H,28,29,30)/t14-,15?/m1/s1.
What are the key properties of 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide?
8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 134289219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).