4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide

C32H29N7O3S — CID 118025123

IUPAC4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESN#Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cc3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H29N7O3S/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/h1-5,9-16,19-20,24-25H,6-8,17,34H2,(H,36,40)(H,35,37,38)/t24-,25+/m0/s1
InChIKeyKJRSKEDYPYQODX-LOSJGSFVSA-N
MW591.70 g/mol
LogP4.94
Rot. Bonds7

About 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide

4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 118025123) has the molecular formula C32H29N7O3S and a molecular weight of 591.70 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID118025123
Molecular FormulaC32H29N7O3S
Molecular Weight591.70 g/mol
Exact Mass591.21
IUPAC Name4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESN#Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cc3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H29N7O3S/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/h1-5,9-16,19-20,24-25H,6-8,17,34H2,(H,36,40)(H,35,37,38)/t24-,25+/m0/s1
InChIKeyKJRSKEDYPYQODX-LOSJGSFVSA-N
XLogP4.94
TPSA155.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.70
LogP ≤ 54.94
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-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 118025123) is 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide is N#Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(N)cc3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is KJRSKEDYPYQODX-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H29N7O3S/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/h1-5,9-16,19-20,24-25H,6-8,17,34H2,(H,36,40)(H,35,37,38)/t24-,25+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 591.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 118025123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).