2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane

C32H38F3N9O — CID 177142136

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane (PubChem CID 177142136) has the molecular formula C32H38F3N9O and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane
• PubChem CID: 177142136
• Molecular Formula: C32H38F3N9O
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.32
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane
• SMILES: CC.COc1ncnc(C2CC2)c1-c1nc(N2CCCC2C2=CC=C(c3nc(C(F)(F)F)cn3C(C)C)CC2)c2[nH]cnc2n1
• InChI: InChI=1S/C30H32F3N9O.C2H6/c1-16(2)42-13-21(30(31,32)33)38-27(42)19-10-6-17(7-11-19)20-5-4-12-41(20)28-24-26(36-14-35-24)39-25(40-28)22-23(18-8-9-18)34-15-37-29(22)43-3;1-2/h6,10,13-16,18,20H,4-5,7-9,11-12H2,1-3H3,(H,35,36,39,40);1-2H3
• InChIKey: IYCILYNLDASVHS-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane (CID 177142136) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane is CC.COc1ncnc(C2CC2)c1-c1nc(N2CCCC2C2=CC=C(c3nc(C(F)(F)F)cn3C(C)C)CC2)c2[nH]cnc2n1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane?

The InChIKey is IYCILYNLDASVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O.C2H6/c1-16(2)42-13-21(30(31,32)33)38-27(42)19-10-6-17(7-11-19)20-5-4-12-41(20)28-24-26(36-14-35-24)39-25(40-28)22-23(18-8-9-18)34-15-37-29(22)43-3;1-2/h6,10,13-16,18,20H,4-5,7-9,11-12H2,1-3H3,(H,35,36,39,40);1-2H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane has a molecular weight of 621.71 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[2-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,3-dien-1-yl]pyrrolidin-1-yl]-7H-purine;ethane is sourced from PubChem (CID 177142136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).