1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C24H23FN6O2 — CID 69297400

IUPAC1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C)cc(C)c4)c3)c(=O)n(C)c2n1
InChIInChI=1S/C24H23FN6O2/c1-13-7-14(2)9-17(8-13)28-24(33)29-20-11-15(5-6-19(20)25)18-10-16-12-27-23(26-3)30-21(16)31(4)22(18)32/h5-12H,1-4H3,(H,26,27,30)(H2,28,29,33)
InChIKeyORBQMVXTHJTICG-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.44
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69297400) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
PubChem CID69297400
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C)cc(C)c4)c3)c(=O)n(C)c2n1
InChIInChI=1S/C24H23FN6O2/c1-13-7-14(2)9-17(8-13)28-24(33)29-20-11-15(5-6-19(20)25)18-10-16-12-27-23(26-3)30-21(16)31(4)22(18)32/h5-12H,1-4H3,(H,26,27,30)(H2,28,29,33)
InChIKeyORBQMVXTHJTICG-UHFFFAOYSA-N
XLogP4.44
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69297400) is 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C)cc(C)c4)c3)c(=O)n(C)c2n1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is ORBQMVXTHJTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-13-7-14(2)9-17(8-13)28-24(33)29-20-11-15(5-6-19(20)25)18-10-16-12-27-23(26-3)30-21(16)31(4)22(18)32/h5-12H,1-4H3,(H,26,27,30)(H2,28,29,33).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 446.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69297400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).