1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea

C25H25FN6O2 — CID 69297883

IUPAC1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)N[C@H](C)c4ccccc4)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C25H25FN6O2/c1-14-10-20(26)21(30-25(34)29-15(2)16-8-6-5-7-9-16)12-18(14)19-11-17-13-28-24(27-3)31-22(17)32(4)23(19)33/h5-13,15H,1-4H3,(H,27,28,31)(H2,29,30,34)/t15-/m1/s1
InChIKeyPGZQYERBEXBRRK-OAHLLOKOSA-N
MW460.51 g/mol
LogP4.37
Rot. Bonds5

About 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea

1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 69297883) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID69297883
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)N[C@H](C)c4ccccc4)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C25H25FN6O2/c1-14-10-20(26)21(30-25(34)29-15(2)16-8-6-5-7-9-16)12-18(14)19-11-17-13-28-24(27-3)31-22(17)32(4)23(19)33/h5-13,15H,1-4H3,(H,27,28,31)(H2,29,30,34)/t15-/m1/s1
InChIKeyPGZQYERBEXBRRK-OAHLLOKOSA-N
XLogP4.37
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 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) is 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea is CNc1ncc2cc(-c3cc(NC(=O)N[C@H](C)c4ccccc4)c(F)cc3C)c(=O)n(C)c2n1.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is PGZQYERBEXBRRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-14-10-20(26)21(30-25(34)29-15(2)16-8-6-5-7-9-16)12-18(14)19-11-17-13-28-24(27-3)31-22(17)32(4)23(19)33/h5-13,15H,1-4H3,(H,27,28,31)(H2,29,30,34)/t15-/m1/s1.
What are the key properties of 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea?
1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 460.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 69297883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).