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

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

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide (PubChem CID 118418050) has the molecular formula C36H33ClN8O3S and a molecular weight of 693.23 g/mol. Its IUPAC name is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide
PubChem CID	118418050
Molecular Formula	C36H33ClN8O3S
Molecular Weight	693.23 g/mol
Exact Mass	692.21
IUPAC Name	N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide
SMILES	CN(C)C/C=C/CNc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)nc1
InChI	InChI=1S/C36H33ClN8O3S/c1-44(2)20-9-8-19-38-27-17-18-32(39-22-27)35(46)41-25-11-10-12-26(21-25)42-36-40-23-31(37)34(43-36)30-24-45(33-16-7-6-15-29(30)33)49(47,48)28-13-4-3-5-14-28/h3-18,21-24,38H,19-20H2,1-2H3,(H,41,46)(H,40,42,43)/b9-8+
InChIKey	PPJGAZDXAMUNJT-CMDGGOBGSA-N
XLogP	6.91
TPSA	134.14 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.23
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide (CID 118418050) is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide is CN(C)C/C=C/CNc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)nc1.

What is the InChIKey of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide?

The InChIKey is PPJGAZDXAMUNJT-CMDGGOBGSA-N. The full InChI is InChI=1S/C36H33ClN8O3S/c1-44(2)20-9-8-19-38-27-17-18-32(39-22-27)35(46)41-25-11-10-12-26(21-25)42-36-40-23-31(37)34(43-36)30-24-45(33-16-7-6-15-29(30)33)49(47,48)28-13-4-3-5-14-28/h3-18,21-24,38H,19-20H2,1-2H3,(H,41,46)(H,40,42,43)/b9-8+.

What are the key properties of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide?

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide has a molecular weight of 693.23 g/mol, XLogP of 6.91, 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-chloropyrimidin-2-yl]amino]phenyl]-5-[[(E)-4-(dimethylamino)but-2-enyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 118418050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).