5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one

C31H29F3N8O2 — CID 170650165

IUPAC5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C1CC1
InChIInChI=1S/C31H29F3N8O2/c1-44-30-25(26(18-5-6-18)36-16-37-30)27-35-12-22-29(39-27)41(15-24(43)42(22)20-7-8-20)13-17-4-9-21-19(11-17)3-2-10-40-14-23(31(32,33)34)38-28(21)40/h4,9,11-12,14,16,18,20H,2-3,5-8,10,13,15H2,1H3
InChIKeyBHXYQCAEUXSLHG-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.16
Rot. Bonds6

About 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one

5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one (PubChem CID 170650165) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
PubChem CID170650165
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C1CC1
InChIInChI=1S/C31H29F3N8O2/c1-44-30-25(26(18-5-6-18)36-16-37-30)27-35-12-22-29(39-27)41(15-24(43)42(22)20-7-8-20)13-17-4-9-21-19(11-17)3-2-10-40-14-23(31(32,33)34)38-28(21)40/h4,9,11-12,14,16,18,20H,2-3,5-8,10,13,15H2,1H3
InChIKeyBHXYQCAEUXSLHG-UHFFFAOYSA-N
XLogP5.16
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one (CID 170650165) is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc3c(c1)CCCn1cc(C(F)(F)F)nc1-3)CC(=O)N2C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The InChIKey is BHXYQCAEUXSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-44-30-25(26(18-5-6-18)36-16-37-30)27-35-12-22-29(39-27)41(15-24(43)42(22)20-7-8-20)13-17-4-9-21-19(11-17)3-2-10-40-14-23(31(32,33)34)38-28(21)40/h4,9,11-12,14,16,18,20H,2-3,5-8,10,13,15H2,1H3.
What are the key properties of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one has a molecular weight of 602.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 170650165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).