1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea

C22H24FN7O — CID 123638818

IUPAC1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea
SMILES[C-]#[N+]C(C)(C)CCNC(=O)Nc1cc(-c2cc3cnc(NC)nc3nc2C)ccc1F
InChIInChI=1S/C22H24FN7O/c1-13-16(10-15-12-27-20(24-4)30-19(15)28-13)14-6-7-17(23)18(11-14)29-21(31)26-9-8-22(2,3)25-5/h6-7,10-12H,8-9H2,1-4H3,(H2,26,29,31)(H,24,27,28,30)
InChIKeyNTGBQHBOPFRZDU-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.39
Rot. Bonds6

About 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea

1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea (PubChem CID 123638818) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea
PubChem CID123638818
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea
SMILES[C-]#[N+]C(C)(C)CCNC(=O)Nc1cc(-c2cc3cnc(NC)nc3nc2C)ccc1F
InChIInChI=1S/C22H24FN7O/c1-13-16(10-15-12-27-20(24-4)30-19(15)28-13)14-6-7-17(23)18(11-14)29-21(31)26-9-8-22(2,3)25-5/h6-7,10-12H,8-9H2,1-4H3,(H2,26,29,31)(H,24,27,28,30)
InChIKeyNTGBQHBOPFRZDU-UHFFFAOYSA-N
XLogP4.39
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3,3-dimethylbutyl)urea
CID 71730950
1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride
CID 118005642
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-4-fluorophenyl]-N,7-dimethylpyrido[2,3-d]pyrimidin-2-amine
CID 163369489
1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
CID 69297400
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
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-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 71737028
1-cycloheptyl-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea
CID 71735096
N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
CID 71735421
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
benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate
CID 155262780
1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride
CID 118005776

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea?
The IUPAC name of 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea (CID 123638818) is 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea.
What is the SMILES notation for 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea?
The canonical SMILES for 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea is [C-]#[N+]C(C)(C)CCNC(=O)Nc1cc(-c2cc3cnc(NC)nc3nc2C)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea?
The InChIKey is NTGBQHBOPFRZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-13-16(10-15-12-27-20(24-4)30-19(15)28-13)14-6-7-17(23)18(11-14)29-21(31)26-9-8-22(2,3)25-5/h6-7,10-12H,8-9H2,1-4H3,(H2,26,29,31)(H,24,27,28,30).
What are the key properties of 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea?
1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea has a molecular weight of 421.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-isocyano-3-methylbutyl)urea is sourced from PubChem (CID 123638818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).