tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

C32H28F4N4O4 — CID 175536960

IUPACtert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)cc2F)cc1
InChIInChI=1S/C32H28F4N4O4/c1-32(2,3)44-31(41)39-21-11-9-20(10-12-21)26-16-24-27(30(38-18-37-24)43-29(36)28(34)35)40(26)25-14-13-22(15-23(25)33)42-17-19-7-5-4-6-8-19/h4-16,18,28-29H,17H2,1-3H3,(H,39,41)
InChIKeyFMLTYHDOXWNNQX-UHFFFAOYSA-N
MW608.59 g/mol
LogP8.09
Rot. Bonds9

About tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 175536960) has the molecular formula C32H28F4N4O4 and a molecular weight of 608.59 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID175536960
Molecular FormulaC32H28F4N4O4
Molecular Weight608.59 g/mol
Exact Mass608.20
IUPAC Nametert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)cc2F)cc1
InChIInChI=1S/C32H28F4N4O4/c1-32(2,3)44-31(41)39-21-11-9-20(10-12-21)26-16-24-27(30(38-18-37-24)43-29(36)28(34)35)40(26)25-14-13-22(15-23(25)33)42-17-19-7-5-4-6-8-19/h4-16,18,28-29H,17H2,1-3H3,(H,39,41)
InChIKeyFMLTYHDOXWNNQX-UHFFFAOYSA-N
XLogP8.09
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782476
[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-[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
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-[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-[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-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
tert-butyl N-[(2-fluoro-5-phenylmethoxyphenyl)methylamino]carbamate
CID 156901287
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc3ncnc(OC(F)C(F)F)c3n2-c2ccc(OCc3ccccc3)cc2F)cc1.
What is the InChIKey of tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is FMLTYHDOXWNNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N4O4/c1-32(2,3)44-31(41)39-21-11-9-20(10-12-21)26-16-24-27(30(38-18-37-24)43-29(36)28(34)35)40(26)25-14-13-22(15-23(25)33)42-17-19-7-5-4-6-8-19/h4-16,18,28-29H,17H2,1-3H3,(H,39,41).
What are the key properties of tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?
tert-butyl N-[4-[5-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 608.59 g/mol, XLogP of 8.09, 9 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-(2-fluoro-4-phenylmethoxyphenyl)-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 175536960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).