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

C29H22F4N4O4 — CID 175537082

IUPAC[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
SMILESCc1c(-c2ccc(OC(N)=O)cc2)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(OCC(F)(F)F)ncnc12
InChIInChI=1S/C29H22F4N4O4/c1-17-24-26(27(36-16-35-24)40-15-29(31,32)33)37(25(17)19-7-10-21(11-8-19)41-28(34)38)20-9-12-23(22(30)13-20)39-14-18-5-3-2-4-6-18/h2-13,16H,14-15H2,1H3,(H2,34,38)
InChIKeyUVASCQOYOABPIF-UHFFFAOYSA-N
MW566.51 g/mol
LogP6.51
Rot. Bonds8

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

[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate (PubChem CID 175537082) has the molecular formula C29H22F4N4O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate.

Molecular Properties

Compound Name[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
PubChem CID175537082
Molecular FormulaC29H22F4N4O4
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
SMILESCc1c(-c2ccc(OC(N)=O)cc2)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(OCC(F)(F)F)ncnc12
InChIInChI=1S/C29H22F4N4O4/c1-17-24-26(27(36-16-35-24)40-15-29(31,32)33)37(25(17)19-7-10-21(11-8-19)41-28(34)38)20-9-12-23(22(30)13-20)39-14-18-5-3-2-4-6-18/h2-13,16H,14-15H2,1H3,(H2,34,38)
InChIKeyUVASCQOYOABPIF-UHFFFAOYSA-N
XLogP6.51
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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-[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
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
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
[6-[7-ethyl-5-(3-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl] carbamate
CID 175537042
[4-[7-bromo-5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175536939
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
[4-[5-(2,6-difluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate
CID 175537073
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
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
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
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The IUPAC name of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate (CID 175537082) is [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate.
What is the SMILES notation for [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The canonical SMILES for [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate is Cc1c(-c2ccc(OC(N)=O)cc2)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(OCC(F)(F)F)ncnc12.
What is the InChIKey of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
The InChIKey is UVASCQOYOABPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O4/c1-17-24-26(27(36-16-35-24)40-15-29(31,32)33)37(25(17)19-7-10-21(11-8-19)41-28(34)38)20-9-12-23(22(30)13-20)39-14-18-5-3-2-4-6-18/h2-13,16H,14-15H2,1H3,(H2,34,38).
What are the key properties of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate?
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate has a molecular weight of 566.51 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl] carbamate is sourced from PubChem (CID 175537082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).