tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

C34H32F4N4O4 — CID 170782549

IUPACtert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCc1cc(OCc2ccccc2)c(F)cc1-n1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c2ncnc(OCC(F)(F)F)c21
InChIInChI=1S/C34H32F4N4O4/c1-20-15-27(44-17-22-9-7-6-8-10-22)25(35)16-26(20)42-29(23-11-13-24(14-12-23)41-32(43)46-33(3,4)5)21(2)28-30(42)31(40-19-39-28)45-18-34(36,37)38/h6-16,19H,17-18H2,1-5H3,(H,41,43)
InChIKeyZACQSTWROMTJQY-UHFFFAOYSA-N
MW636.65 g/mol
LogP8.71
Rot. Bonds8

About tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 170782549) has the molecular formula C34H32F4N4O4 and a molecular weight of 636.65 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID170782549
Molecular FormulaC34H32F4N4O4
Molecular Weight636.65 g/mol
Exact Mass636.24
IUPAC Nametert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCc1cc(OCc2ccccc2)c(F)cc1-n1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c2ncnc(OCC(F)(F)F)c21
InChIInChI=1S/C34H32F4N4O4/c1-20-15-27(44-17-22-9-7-6-8-10-22)25(35)16-26(20)42-29(23-11-13-24(14-12-23)41-32(43)46-33(3,4)5)21(2)28-30(42)31(40-19-39-28)45-18-34(36,37)38/h6-16,19H,17-18H2,1-5H3,(H,41,43)
InChIKeyZACQSTWROMTJQY-UHFFFAOYSA-N
XLogP8.71
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782455
tert-butyl N-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782476
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175537082
tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782394
tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate
CID 175537002
tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 175536960
tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782651
tert-butyl N-[6-[7-bromo-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-fluoro-3-pyridinyl]carbamate
CID 175537047
[4-[7-bromo-5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175537007
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl N-[3,5-difluoro-4-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 175536932
methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
CID 70074305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (CID 170782549) is tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is Cc1cc(OCc2ccccc2)c(F)cc1-n1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c2ncnc(OCC(F)(F)F)c21.
What is the InChIKey of tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is ZACQSTWROMTJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O4/c1-20-15-27(44-17-22-9-7-6-8-10-22)25(35)16-26(20)42-29(23-11-13-24(14-12-23)41-32(43)46-33(3,4)5)21(2)28-30(42)31(40-19-39-28)45-18-34(36,37)38/h6-16,19H,17-18H2,1-5H3,(H,41,43).
What are the key properties of tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 636.65 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 170782549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).