4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide

C25H22N6O3S — CID 25038979

IUPAC4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide
SMILESNc1nc(C(=O)NCCc2ccccc2)nc2c1c1ccccc1n2-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H22N6O3S/c26-22-21-19-8-4-5-9-20(19)31(17-10-12-18(13-11-17)35(27,33)34)24(21)30-23(29-22)25(32)28-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,32)(H2,26,29,30)(H2,27,33,34)
InChIKeyJIGCCFUYWSYGKP-UHFFFAOYSA-N
MW486.56 g/mol
LogP2.78
Rot. Bonds6

About 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide

4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 25038979) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide
PubChem CID25038979
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide
SMILESNc1nc(C(=O)NCCc2ccccc2)nc2c1c1ccccc1n2-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H22N6O3S/c26-22-21-19-8-4-5-9-20(19)31(17-10-12-18(13-11-17)35(27,33)34)24(21)30-23(29-22)25(32)28-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,32)(H2,26,29,30)(H2,27,33,34)
InChIKeyJIGCCFUYWSYGKP-UHFFFAOYSA-N
XLogP2.78
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 21232420
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CID 52563431
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
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4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
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2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
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3-pyrrol-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538652
1,3-dimethyl-6-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46697755
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
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2-oxo-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrimidine-6-carboxamide
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N-[2-(4-sulfamoylphenyl)ethyl]pyridazine-3-carboxamide
CID 165352801

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide?
The IUPAC name of 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide (CID 25038979) is 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide?
The canonical SMILES for 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide is Nc1nc(C(=O)NCCc2ccccc2)nc2c1c1ccccc1n2-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is JIGCCFUYWSYGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c26-22-21-19-8-4-5-9-20(19)31(17-10-12-18(13-11-17)35(27,33)34)24(21)30-23(29-22)25(32)28-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,32)(H2,26,29,30)(H2,27,33,34).
What are the key properties of 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide?
4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-phenylethyl)-9-(4-sulfamoylphenyl)pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 25038979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).