4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide

C18H19FN6O2 — CID 58539119

IUPAC4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide
SMILESCNc1nc(Nc2ccc(C(=O)NC3CC(F)C3)cc2OC)ncc1C#N
InChIInChI=1S/C18H19FN6O2/c1-21-16-11(8-20)9-22-18(25-16)24-14-4-3-10(5-15(14)27-2)17(26)23-13-6-12(19)7-13/h3-5,9,12-13H,6-7H2,1-2H3,(H,23,26)(H2,21,22,24,25)
InChIKeyBEKOFPBGSKHRMY-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.37
Rot. Bonds6

About 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide

4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide (PubChem CID 58539119) has the molecular formula C18H19FN6O2 and a molecular weight of 370.39 g/mol. Its IUPAC name is 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide
PubChem CID58539119
Molecular FormulaC18H19FN6O2
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide
SMILESCNc1nc(Nc2ccc(C(=O)NC3CC(F)C3)cc2OC)ncc1C#N
InChIInChI=1S/C18H19FN6O2/c1-21-16-11(8-20)9-22-18(25-16)24-14-4-3-10(5-15(14)27-2)17(26)23-13-6-12(19)7-13/h3-5,9,12-13H,6-7H2,1-2H3,(H,23,26)(H2,21,22,24,25)
InChIKeyBEKOFPBGSKHRMY-UHFFFAOYSA-N
XLogP2.37
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3S,4S)-3,4-difluoropyrrolidine-1-carbonyl]-2-methoxyanilino]-4-(methylamino)pyrimidine-5-carbonitrile
CID 54754711
4-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-3-methoxy-N-[2-(trifluoromethyl)cyclopropyl]benzamide
CID 155009093
4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 91585033
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
[2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite
CID 155008970
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 58201027
methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate
CID 143998918
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
CID 126514117
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane
CID 159354199
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide?
The IUPAC name of 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide (CID 58539119) is 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide?
The canonical SMILES for 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide is CNc1nc(Nc2ccc(C(=O)NC3CC(F)C3)cc2OC)ncc1C#N.
What is the InChIKey of 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide?
The InChIKey is BEKOFPBGSKHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2/c1-21-16-11(8-20)9-22-18(25-16)24-14-4-3-10(5-15(14)27-2)17(26)23-13-6-12(19)7-13/h3-5,9,12-13H,6-7H2,1-2H3,(H,23,26)(H2,21,22,24,25).
What are the key properties of 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide?
4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide has a molecular weight of 370.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-(methylamino)pyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)-3-methoxybenzamide is sourced from PubChem (CID 58539119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).