2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one

C30H28F4N8O2 — CID 175612541

About 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one

2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one (PubChem CID 175612541) has the molecular formula C30H28F4N8O2 and a molecular weight of 608.60 g/mol. Its IUPAC name is 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one.

Molecular Properties

• Compound Name: 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
• PubChem CID: 175612541
• Molecular Formula: C30H28F4N8O2
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.23
• IUPAC Name: 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc(CN2c3nc(-c4c(OC)ncnc4C4CC4)ncc3N(C)C(=O)C23CC3)cc1F
• InChI: InChI=1S/C30H28F4N8O2/c1-4-41-14-21(30(32,33)34)38-25(41)18-8-5-16(11-19(18)31)13-42-26-20(40(2)28(43)29(42)9-10-29)12-35-24(39-26)22-23(17-6-7-17)36-15-37-27(22)44-3/h5,8,11-12,14-15,17H,4,6-7,9-10,13H2,1-3H3
• InChIKey: VDQRXRAQMMFEQQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one?

The IUPAC name of 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one (CID 175612541) is 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one.

What is the SMILES notation for 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one?

The canonical SMILES for 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one is CCn1cc(C(F)(F)F)nc1-c1ccc(CN2c3nc(-c4c(OC)ncnc4C4CC4)ncc3N(C)C(=O)C23CC3)cc1F.

What is the InChIKey of 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one?

The InChIKey is VDQRXRAQMMFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N8O2/c1-4-41-14-21(30(32,33)34)38-25(41)18-8-5-16(11-19(18)31)13-42-26-20(40(2)28(43)29(42)9-10-29)12-35-24(39-26)22-23(17-6-7-17)36-15-37-27(22)44-3/h5,8,11-12,14-15,17H,4,6-7,9-10,13H2,1-3H3.

What are the key properties of 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one?

2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one has a molecular weight of 608.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8'-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorophenyl]methyl]-5'-methylspiro[cyclopropane-1,7'-pteridine]-6'-one is sourced from PubChem (CID 175612541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).