1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea

C25H27FN6O2 — CID 24811046

IUPAC1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCNc1cc2c(cn1)CN(c1cc(NC(=O)N[C@@H](C)c3ccccc3)c(F)cc1C)C(=O)N2C
InChIInChI=1S/C25H27FN6O2/c1-15-10-19(26)20(30-24(33)29-16(2)17-8-6-5-7-9-17)11-21(15)32-14-18-13-28-23(27-3)12-22(18)31(4)25(32)34/h5-13,16H,14H2,1-4H3,(H,27,28)(H2,29,30,33)/t16-/m0/s1
InChIKeyQYFNJTGPKPHBPF-INIZCTEOSA-N
MW462.53 g/mol
LogP5.03
Rot. Bonds5

About 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea

1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 24811046) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID24811046
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCNc1cc2c(cn1)CN(c1cc(NC(=O)N[C@@H](C)c3ccccc3)c(F)cc1C)C(=O)N2C
InChIInChI=1S/C25H27FN6O2/c1-15-10-19(26)20(30-24(33)29-16(2)17-8-6-5-7-9-17)11-21(15)32-14-18-13-28-23(27-3)12-22(18)31(4)25(32)34/h5-13,16H,14H2,1-4H3,(H,27,28)(H2,29,30,33)/t16-/m0/s1
InChIKeyQYFNJTGPKPHBPF-INIZCTEOSA-N
XLogP5.03
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea with MolForge

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Related Compounds

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-[5-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 24810936
1-[4-chloro-5-[4-ethyl-6-(methylamino)-3-oxo-1,4-dihydro-2,7-naphthyridin-2-yl]-2-fluorophenyl]-3-phenylurea
CID 146469205
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
1-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-propan-2-ylurea
CID 24811151
1-[1-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 154864208
1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 67063035
1-(8-methylquinolin-5-yl)-3-[(1S)-1-phenylethyl]urea
CID 51945829

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea (CID 24811046) is 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea is CNc1cc2c(cn1)CN(c1cc(NC(=O)N[C@@H](C)c3ccccc3)c(F)cc1C)C(=O)N2C.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is QYFNJTGPKPHBPF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-15-10-19(26)20(30-24(33)29-16(2)17-8-6-5-7-9-17)11-21(15)32-14-18-13-28-23(27-3)12-22(18)31(4)25(32)34/h5-13,16H,14H2,1-4H3,(H,27,28)(H2,29,30,33)/t16-/m0/s1.
What are the key properties of 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 462.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 24811046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).