2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one

C29H29F3N8O2 — CID 165400902

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)CC(=O)N2C
InChIInChI=1S/C29H29F3N8O2/c1-16(2)40-13-21(29(30,31)32)36-26(40)19-7-5-17(6-8-19)12-39-14-22(41)38(3)20-11-33-25(37-27(20)39)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
InChIKeyMPZPLBUZHIMZBR-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.27
Rot. Bonds7

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (PubChem CID 165400902) 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)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
PubChem CID165400902
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)CC(=O)N2C
InChIInChI=1S/C29H29F3N8O2/c1-16(2)40-13-21(29(30,31)32)36-26(40)19-7-5-17(6-8-19)12-39-14-22(41)38(3)20-11-33-25(37-27(20)39)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
InChIKeyMPZPLBUZHIMZBR-UHFFFAOYSA-N
XLogP5.27
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (CID 165400902) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)CC(=O)N2C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
The InChIKey is MPZPLBUZHIMZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-16(2)40-13-21(29(30,31)32)36-26(40)19-7-5-17(6-8-19)12-39-14-22(41)38(3)20-11-33-25(37-27(20)39)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)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one has a molecular weight of 578.60 g/mol, XLogP of 5.27, 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)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 165400902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).