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

C38H34N8O3S — CID 90102371

IUPACN-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide
SMILESCN(C)C/C=C/CNc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1
InChIInChI=1S/C38H34N8O3S/c1-45(2)22-9-8-21-40-29-19-17-27(18-20-29)37(47)42-30-11-10-12-31(23-30)43-38-41-25-28(24-39)36(44-38)34-26-46(35-16-7-6-15-33(34)35)50(48,49)32-13-4-3-5-14-32/h3-20,23,25-26,40H,21-22H2,1-2H3,(H,42,47)(H,41,43,44)/b9-8+
InChIKeyLZERLUIYBXAMNL-CMDGGOBGSA-N
MW682.81 g/mol
LogP6.73
Rot. Bonds12

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

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide (PubChem CID 90102371) has the molecular formula C38H34N8O3S and a molecular weight of 682.81 g/mol. Its IUPAC name is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide
PubChem CID90102371
Molecular FormulaC38H34N8O3S
Molecular Weight682.81 g/mol
Exact Mass682.25
IUPAC NameN-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide
SMILESCN(C)C/C=C/CNc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1
InChIInChI=1S/C38H34N8O3S/c1-45(2)22-9-8-21-40-29-19-17-27(18-20-29)37(47)42-30-11-10-12-31(23-30)43-38-41-25-28(24-39)36(44-38)34-26-46(35-16-7-6-15-33(34)35)50(48,49)32-13-4-3-5-14-32/h3-20,23,25-26,40H,21-22H2,1-2H3,(H,42,47)(H,41,43,44)/b9-8+
InChIKeyLZERLUIYBXAMNL-CMDGGOBGSA-N
XLogP6.73
TPSA145.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?
The IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide (CID 90102371) is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide.
What is the SMILES notation for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?
The canonical SMILES for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide is CN(C)C/C=C/CNc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?
The InChIKey is LZERLUIYBXAMNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H34N8O3S/c1-45(2)22-9-8-21-40-29-19-17-27(18-20-29)37(47)42-30-11-10-12-31(23-30)43-38-41-25-28(24-39)36(44-38)34-26-46(35-16-7-6-15-33(34)35)50(48,49)32-13-4-3-5-14-32/h3-20,23,25-26,40H,21-22H2,1-2H3,(H,42,47)(H,41,43,44)/b9-8+.
What are the key properties of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?
N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide has a molecular weight of 682.81 g/mol, XLogP of 6.73, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide is sourced from PubChem (CID 90102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).