1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea

C28H24F2N6O3 — CID 70498846

About 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea

1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea (PubChem CID 70498846) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea
• PubChem CID: 70498846
• Molecular Formula: C28H24F2N6O3
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea
• SMILES: COc1ccc(CN2Cc3c(Nc4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ccnc3NC2=O)cc1
• InChI: InChI=1S/C28H24F2N6O3/c1-39-21-9-2-17(3-10-21)15-36-16-22-25(12-13-31-26(22)35-28(36)38)32-18-4-6-19(7-5-18)33-27(37)34-20-8-11-23(29)24(30)14-20/h2-14H,15-16H2,1H3,(H2,33,34,37)(H2,31,32,35,38)
• InChIKey: PBTBINTZYJCLKL-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea?

The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea (CID 70498846) is 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea?

The canonical SMILES for 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea is COc1ccc(CN2Cc3c(Nc4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ccnc3NC2=O)cc1.

What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea?

The InChIKey is PBTBINTZYJCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-39-21-9-2-17(3-10-21)15-36-16-22-25(12-13-31-26(22)35-28(36)38)32-18-4-6-19(7-5-18)33-27(37)34-20-8-11-23(29)24(30)14-20/h2-14H,15-16H2,1H3,(H2,33,34,37)(H2,31,32,35,38).

What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea?

1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea has a molecular weight of 530.54 g/mol, XLogP of 6.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-3-[4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]urea is sourced from PubChem (CID 70498846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).