5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C30H27F5N8O2 — CID 167494714

IUPAC5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(F)(F)C(=O)N2C1CC1
InChIInChI=1S/C30H27F5N8O2/c1-41-13-21(30(33,34)35)39-25(41)18-5-3-16(4-6-18)12-42-14-29(31,32)28(44)43(19-9-10-19)20-11-36-24(40-26(20)42)22-23(17-7-8-17)37-15-38-27(22)45-2/h3-6,11,13,15,17,19H,7-10,12,14H2,1-2H3
InChIKeyCERZLYPPWJVHJZ-UHFFFAOYSA-N
MW626.59 g/mol
LogP5.39
Rot. Bonds7

About 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 167494714) has the molecular formula C30H27F5N8O2 and a molecular weight of 626.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID167494714
Molecular FormulaC30H27F5N8O2
Molecular Weight626.59 g/mol
Exact Mass626.22
IUPAC Name5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(F)(F)C(=O)N2C1CC1
InChIInChI=1S/C30H27F5N8O2/c1-41-13-21(30(33,34)35)39-25(41)18-5-3-16(4-6-18)12-42-14-29(31,32)28(44)43(19-9-10-19)20-11-36-24(40-26(20)42)22-23(17-7-8-17)37-15-38-27(22)45-2/h3-6,11,13,15,17,19H,7-10,12,14H2,1-2H3
InChIKeyCERZLYPPWJVHJZ-UHFFFAOYSA-N
XLogP5.39
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 167494714) is 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(F)(F)C(=O)N2C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is CERZLYPPWJVHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N8O2/c1-41-13-21(30(33,34)35)39-25(41)18-5-3-16(4-6-18)12-42-14-29(31,32)28(44)43(19-9-10-19)20-11-36-24(40-26(20)42)22-23(17-7-8-17)37-15-38-27(22)45-2/h3-6,11,13,15,17,19H,7-10,12,14H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 626.59 g/mol, XLogP of 5.39, 7 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)-7,7-difluoro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 167494714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).