benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate

C25H22FN5O3 — CID 155262780

IUPACbenzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate
SMILESCNc1ncc2cc(-c3cc(NC(=O)C(=O)OCc4ccccc4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C25H22FN5O3/c1-14-9-20(26)21(30-23(32)24(33)34-13-16-7-5-4-6-8-16)11-18(14)19-10-17-12-28-25(27-3)31-22(17)29-15(19)2/h4-12H,13H2,1-3H3,(H,30,32)(H,27,28,29,31)
InChIKeyQVRHVKVKDBGGDX-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.17
Rot. Bonds5

About benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate

benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate (PubChem CID 155262780) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate
PubChem CID155262780
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Namebenzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate
SMILESCNc1ncc2cc(-c3cc(NC(=O)C(=O)OCc4ccccc4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C25H22FN5O3/c1-14-9-20(26)21(30-23(32)24(33)34-13-16-7-5-4-6-8-16)11-18(14)19-10-17-12-28-25(27-3)31-22(17)29-15(19)2/h4-12H,13H2,1-3H3,(H,30,32)(H,27,28,29,31)
InChIKeyQVRHVKVKDBGGDX-UHFFFAOYSA-N
XLogP4.17
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea
CID 69297883
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride
CID 118005918
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-(1-methoxycyclopropyl)ethyl]urea;hydrochloride
CID 118005655
1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea
CID 90747349
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate
CID 130287830
benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
CID 67621988
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate?
The IUPAC name of benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate (CID 155262780) is benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate.
What is the SMILES notation for benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate?
The canonical SMILES for benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate is CNc1ncc2cc(-c3cc(NC(=O)C(=O)OCc4ccccc4)c(F)cc3C)c(C)nc2n1.
What is the InChIKey of benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate?
The InChIKey is QVRHVKVKDBGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-14-9-20(26)21(30-23(32)24(33)34-13-16-7-5-4-6-8-16)11-18(14)19-10-17-12-28-25(27-3)31-22(17)29-15(19)2/h4-12H,13H2,1-3H3,(H,30,32)(H,27,28,29,31).
What are the key properties of benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate?
benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate has a molecular weight of 459.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]anilino]-2-oxoacetate is sourced from PubChem (CID 155262780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).