1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C25H18F4N8O2 — CID 69297867

About 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 69297867) has the molecular formula C25H18F4N8O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
• PubChem CID: 69297867
• Molecular Formula: C25H18F4N8O2
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.15
• IUPAC Name: 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
• SMILES: Cn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(F)(F)F)nn3-c3ccccc3)c2)cc2cnc(N)nc21
• InChI: InChI=1S/C25H18F4N8O2/c1-36-21-14(12-31-23(30)34-21)9-16(22(36)38)13-7-8-17(26)18(10-13)32-24(39)33-20-11-19(25(27,28)29)35-37(20)15-5-3-2-4-6-15/h2-12H,1H3,(H2,30,31,34)(H2,32,33,39)
• InChIKey: AJRUTCOMQLITSB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 69297867) is 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is Cn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(F)(F)F)nn3-c3ccccc3)c2)cc2cnc(N)nc21.

What is the InChIKey of 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

The InChIKey is AJRUTCOMQLITSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O2/c1-36-21-14(12-31-23(30)34-21)9-16(22(36)38)13-7-8-17(26)18(10-13)32-24(39)33-20-11-19(25(27,28)29)35-37(20)15-5-3-2-4-6-15/h2-12H,1H3,(H2,30,31,34)(H2,32,33,39).

What are the key properties of 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?

1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 538.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 69297867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).