N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide

C30H38ClN7O3S — CID 158649419

About N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 158649419) has the molecular formula C30H38ClN7O3S and a molecular weight of 612.20 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 158649419
• Molecular Formula: C30H38ClN7O3S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(C)cc1N1CCN(CCC)CC1
• InChI: InChI=1S/C30H38ClN7O3S/c1-6-12-37-13-15-38(16-14-37)26-17-21(5)24(18-25(26)33-28(39)7-2)35-30-32-19-22(31)29(36-30)34-23-10-8-9-11-27(23)42(40,41)20(3)4/h7-11,17-20H,2,6,12-16H2,1,3-5H3,(H,33,39)(H2,32,34,35,36)
• InChIKey: IUFLXVFLQFSZTM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide (CID 158649419) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(C)cc1N1CCN(CCC)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is IUFLXVFLQFSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O3S/c1-6-12-37-13-15-38(16-14-37)26-17-21(5)24(18-25(26)33-28(39)7-2)35-30-32-19-22(31)29(36-30)34-23-10-8-9-11-27(23)42(40,41)20(3)4/h7-11,17-20H,2,6,12-16H2,1,3-5H3,(H,33,39)(H2,32,34,35,36).

What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 612.20 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 158649419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).