2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

C29H29F3N8O2 — CID 151636676

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCOCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C29H29F3N8O2/c1-16(2)39-13-21(29(30,31)32)37-26(39)19-7-5-17(6-8-19)12-40-22(14-41-3)36-20-11-33-25(38-27(20)40)23-24(18-9-10-18)34-15-35-28(23)42-4/h5-8,11,13,15-16,18H,9-10,12,14H2,1-4H3
InChIKeyQRQNSLLIPRBKMJ-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.83
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (PubChem CID 151636676) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
PubChem CID151636676
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCOCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C29H29F3N8O2/c1-16(2)39-13-21(29(30,31)32)37-26(39)19-7-5-17(6-8-19)12-40-22(14-41-3)36-20-11-33-25(38-27(20)40)23-24(18-9-10-18)34-15-35-28(23)42-4/h5-8,11,13,15-16,18H,9-10,12,14H2,1-4H3
InChIKeyQRQNSLLIPRBKMJ-UHFFFAOYSA-N
XLogP5.83
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (CID 151636676) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is COCc1nc2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The InChIKey is QRQNSLLIPRBKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-16(2)39-13-21(29(30,31)32)37-26(39)19-7-5-17(6-8-19)12-40-22(14-41-3)36-20-11-33-25(38-27(20)40)23-24(18-9-10-18)34-15-35-28(23)42-4/h5-8,11,13,15-16,18H,9-10,12,14H2,1-4H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine has a molecular weight of 578.60 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(methoxymethyl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is sourced from PubChem (CID 151636676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).