N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane (PubChem CID 163403839) has the molecular formula C32H32ClN7O2S and a molecular weight of 614.18 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane.

Molecular Properties

Compound Name	N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane
PubChem CID	163403839
Molecular Formula	C32H32ClN7O2S
Molecular Weight	614.18 g/mol
Exact Mass	613.20
IUPAC Name	N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane
SMILES	CNC/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CSC
InChI	InChI=1S/C30H26ClN7O2.C2H6S/c1-32-15-5-10-27(39)35-20-13-11-19(12-14-20)29(40)36-21-6-4-7-22(16-21)37-30-34-18-25(31)28(38-30)24-17-33-26-9-3-2-8-23(24)26;1-3-2/h2-14,16-18,32-33H,15H2,1H3,(H,35,39)(H,36,40)(H,34,37,38);1-2H3/b10-5+;
InChIKey	IXGNDZMHKCQVRY-OAZHBLANSA-N
XLogP	6.97
TPSA	123.83 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.18
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane?

The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane (CID 163403839) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane.

What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane?

The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane is CNC/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CSC.

What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane?

The InChIKey is IXGNDZMHKCQVRY-OAZHBLANSA-N. The full InChI is InChI=1S/C30H26ClN7O2.C2H6S/c1-32-15-5-10-27(39)35-20-13-11-19(12-14-20)29(40)36-21-6-4-7-22(16-21)37-30-34-18-25(31)28(38-30)24-17-33-26-9-3-2-8-23(24)26;1-3-2/h2-14,16-18,32-33H,15H2,1H3,(H,35,39)(H,36,40)(H,34,37,38);1-2H3/b10-5+;.

What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane?

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane has a molecular weight of 614.18 g/mol, XLogP of 6.97, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane is sourced from PubChem (CID 163403839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).