6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C29H23ClF3N7O2 — CID 170707664

About 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170707664) has the molecular formula C29H23ClF3N7O2 and a molecular weight of 594.00 g/mol. Its IUPAC name is 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170707664
• Molecular Formula: C29H23ClF3N7O2
• Molecular Weight: 594.00 g/mol
• Exact Mass: 593.16
• IUPAC Name: 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2cc(Cl)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1
• InChI: InChI=1S/C29H23ClF3N7O2/c1-42-27-22(23(16-6-7-16)35-14-36-27)24-34-11-18-10-20(30)28(41)40(26(18)38-24)12-15-2-4-17(5-3-15)25-37-21(29(31,32)33)13-39(25)19-8-9-19/h2-5,10-11,13-14,16,19H,6-9,12H2,1H3
• InChIKey: PYBFHDKGNWGVBD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 100.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 170707664) is 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is COc1ncnc(C2CC2)c1-c1ncc2cc(Cl)c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CC4)cc3)c2n1.

What is the InChIKey of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PYBFHDKGNWGVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N7O2/c1-42-27-22(23(16-6-7-16)35-14-36-27)24-34-11-18-10-20(30)28(41)40(26(18)38-24)12-15-2-4-17(5-3-15)25-37-21(29(31,32)33)13-39(25)19-8-9-19/h2-5,10-11,13-14,16,19H,6-9,12H2,1H3.

What are the key properties of 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 594.00 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170707664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).