tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate

C26H29N5O5S — CID 70797158

IUPACtert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C2CN(S(C)(=O)=O)CC2(c2cccc(-c3cccc(C#N)c3)c2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H29N5O5S/c1-25(2,3)36-24(33)28-23-29-26(16-31(37(5,34)35)15-21(26)22(32)30(23)4)20-11-7-10-19(13-20)18-9-6-8-17(12-18)14-27/h6-13,21H,15-16H2,1-5H3,(H,28,29,33)
InChIKeyQGINMTZQUYNTQK-UHFFFAOYSA-N
MW523.62 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate

tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate (PubChem CID 70797158) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
PubChem CID70797158
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Nametert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C2CN(S(C)(=O)=O)CC2(c2cccc(-c3cccc(C#N)c3)c2)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H29N5O5S/c1-25(2,3)36-24(33)28-23-29-26(16-31(37(5,34)35)15-21(26)22(32)30(23)4)20-11-7-10-19(13-20)18-9-6-8-17(12-18)14-27/h6-13,21H,15-16H2,1-5H3,(H,28,29,33)
InChIKeyQGINMTZQUYNTQK-UHFFFAOYSA-N
XLogP2.66
TPSA132.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
CID 53488059
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
tert-butyl N-[1-methyl-4-(3-nitrophenyl)-5-oxo-4-phenylimidazol-2-yl]carbamate
CID 139271356
tert-butyl N-[(4aR,7aR)-7a-(5-isocyanothiophen-2-yl)-3-methyl-4-oxo-4a,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
CID 58252153
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
tert-butyl N-[4-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamate
CID 163303165
3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15948019
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
CID 89082829
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate (CID 70797158) is tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate is CN1C(=O)C2CN(S(C)(=O)=O)CC2(c2cccc(-c3cccc(C#N)c3)c2)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The InChIKey is QGINMTZQUYNTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-25(2,3)36-24(33)28-23-29-26(16-31(37(5,34)35)15-21(26)22(32)30(23)4)20-11-7-10-19(13-20)18-9-6-8-17(12-18)14-27/h6-13,21H,15-16H2,1-5H3,(H,28,29,33).
What are the key properties of tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate has a molecular weight of 523.62 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7a-[3-(3-cyanophenyl)phenyl]-3-methyl-6-methylsulfonyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 70797158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).