tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C24H24N6O4S — CID 175392827

IUPACtert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ncnc5c4CN(C(=O)OC(C)(C)C)C5)ncnc32)cc1
InChIInChI=1S/C24H24N6O4S/c1-15-5-7-16(8-6-15)35(32,33)30-10-9-17-20(27-14-28-22(17)30)21-18-11-29(12-19(18)25-13-26-21)23(31)34-24(2,3)4/h5-10,13-14H,11-12H2,1-4H3
InChIKeyGMUPGHZUPZNCMB-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 175392827) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID175392827
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Nametert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ncnc5c4CN(C(=O)OC(C)(C)C)C5)ncnc32)cc1
InChIInChI=1S/C24H24N6O4S/c1-15-5-7-16(8-6-15)35(32,33)30-10-9-17-20(27-14-28-22(17)30)21-18-11-29(12-19(18)25-13-26-21)23(31)34-24(2,3)4/h5-10,13-14H,11-12H2,1-4H3
InChIKeyGMUPGHZUPZNCMB-UHFFFAOYSA-N
XLogP3.68
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
CID 58691725
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
CID 164970592
CID 164970592
4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 175407920
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 175392827) is tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ncnc5c4CN(C(=O)OC(C)(C)C)C5)ncnc32)cc1.
What is the InChIKey of tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GMUPGHZUPZNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-15-5-7-16(8-6-15)35(32,33)30-10-9-17-20(27-14-28-22(17)30)21-18-11-29(12-19(18)25-13-26-21)23(31)34-24(2,3)4/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 175392827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).