4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide

C32H23N7O3S — CID 90102138

IUPAC4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide
SMILESN#Cc1cnc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H23N7O3S/c33-18-22-19-35-32(37-25-8-6-7-24(17-25)36-31(40)21-13-15-23(34)16-14-21)38-30(22)28-20-39(29-12-5-4-11-27(28)29)43(41,42)26-9-2-1-3-10-26/h1-17,19-20H,34H2,(H,36,40)(H,35,37,38)
InChIKeyOMTROKTVPBOPPN-UHFFFAOYSA-N
MW585.65 g/mol
LogP5.79
Rot. Bonds7

About 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide

4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 90102138) has the molecular formula C32H23N7O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID90102138
Molecular FormulaC32H23N7O3S
Molecular Weight585.65 g/mol
Exact Mass585.16
IUPAC Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide
SMILESN#Cc1cnc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H23N7O3S/c33-18-22-19-35-32(37-25-8-6-7-24(17-25)36-31(40)21-13-15-23(34)16-14-21)38-30(22)28-20-39(29-12-5-4-11-27(28)29)43(41,42)26-9-2-1-3-10-26/h1-17,19-20H,34H2,(H,36,40)(H,35,37,38)
InChIKeyOMTROKTVPBOPPN-UHFFFAOYSA-N
XLogP5.79
TPSA155.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide (CID 90102138) is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide is N#Cc1cnc(Nc2cccc(NC(=O)c3ccc(N)cc3)c2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is OMTROKTVPBOPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N7O3S/c33-18-22-19-35-32(37-25-8-6-7-24(17-25)36-31(40)21-13-15-23(34)16-14-21)38-30(22)28-20-39(29-12-5-4-11-27(28)29)43(41,42)26-9-2-1-3-10-26/h1-17,19-20H,34H2,(H,36,40)(H,35,37,38).
What are the key properties of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide?
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 585.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 90102138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).