N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 118722228) has the molecular formula C31H39ClN8O4S and a molecular weight of 655.23 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name	N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide
PubChem CID	118722228
Molecular Formula	C31H39ClN8O4S
Molecular Weight	655.23 g/mol
Exact Mass	654.25
IUPAC Name	N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide
SMILES	CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ncc1Cl
InChI	InChI=1S/C31H39ClN8O4S/c1-22(2)45(43,44)27-12-6-5-11-26(27)36-30-25(32)20-33-31(37-30)35-24-10-7-9-23(19-24)34-28(41)21-39-15-17-40(18-16-39)29(42)13-8-14-38(3)4/h5-13,19-20,22H,14-18,21H2,1-4H3,(H,34,41)(H2,33,35,36,37)/b13-8+
InChIKey	FJSAYHJPHADVOT-MDWZMJQESA-N
XLogP	4.00
TPSA	139.87 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.23
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide (CID 118722228) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCN(C(=O)/C=C/CN(C)C)CC3)c2)ncc1Cl.

What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide?

The InChIKey is FJSAYHJPHADVOT-MDWZMJQESA-N. The full InChI is InChI=1S/C31H39ClN8O4S/c1-22(2)45(43,44)27-12-6-5-11-26(27)36-30-25(32)20-33-31(37-30)35-24-10-7-9-23(19-24)34-28(41)21-39-15-17-40(18-16-39)29(42)13-8-14-38(3)4/h5-13,19-20,22H,14-18,21H2,1-4H3,(H,34,41)(H2,33,35,36,37)/b13-8+.

What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide?

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 655.23 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 118722228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).