1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea

C22H26F2N6O — CID 71730950

IUPAC1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3F)c(C)nc2n1
InChIInChI=1S/C22H26F2N6O/c1-12-14(8-13-11-27-20(25-5)30-19(13)28-12)15-9-18(17(24)10-16(15)23)29-21(31)26-7-6-22(2,3)4/h8-11H,6-7H2,1-5H3,(H2,26,29,31)(H,25,27,28,30)
InChIKeyIAQBFPMIRKPUCJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.88
Rot. Bonds5

About 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea

1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 71730950) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea
PubChem CID71730950
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3F)c(C)nc2n1
InChIInChI=1S/C22H26F2N6O/c1-12-14(8-13-11-27-20(25-5)30-19(13)28-12)15-9-18(17(24)10-16(15)23)29-21(31)26-7-6-22(2,3)4/h8-11H,6-7H2,1-5H3,(H2,26,29,31)(H,25,27,28,30)
InChIKeyIAQBFPMIRKPUCJ-UHFFFAOYSA-N
XLogP4.88
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
CID 71735421
1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea
CID 123638818
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 71737028
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride
CID 118005776
N-[3-[5-[(3-cyano-3-methylbutyl)carbamoylamino]-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
CID 71737332
1-[2-fluoro-5-[2-(hex-5-ynylamino)-7-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-3-hexylurea;methane;molecular hydrogen
CID 142464727
1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea
CID 135390058
benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate
CID 155262780
N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
CID 155253621
6-(5-amino-2-fluoro-4-methylphenyl)-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
CID 163369445
5-chloro-N-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369387
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea
CID 118014445

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea?
The IUPAC name of 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea (CID 71730950) is 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea is CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3F)c(C)nc2n1.
What is the InChIKey of 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea?
The InChIKey is IAQBFPMIRKPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-12-14(8-13-11-27-20(25-5)30-19(13)28-12)15-9-18(17(24)10-16(15)23)29-21(31)26-7-6-22(2,3)4/h8-11H,6-7H2,1-5H3,(H2,26,29,31)(H,25,27,28,30).
What are the key properties of 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea?
1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 428.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 71730950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).