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

C30H38ClN7O4S — CID 129282093

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

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 129282093) has the molecular formula C30H38ClN7O4S and a molecular weight of 628.20 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 129282093
• Molecular Formula: C30H38ClN7O4S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.24
• IUPAC Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C(C)C)CC1
• InChI: InChI=1S/C30H38ClN7O4S/c1-7-28(39)33-23-16-24(26(42-6)17-25(23)38-14-12-37(13-15-38)19(2)3)35-30-32-18-21(31)29(36-30)34-22-10-8-9-11-27(22)43(40,41)20(4)5/h7-11,16-20H,1,12-15H2,2-6H3,(H,33,39)(H2,32,34,35,36)
• InChIKey: HZCLEYIJGJIVAR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide (CID 129282093) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-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-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide?

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

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

The InChIKey is HZCLEYIJGJIVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O4S/c1-7-28(39)33-23-16-24(26(42-6)17-25(23)38-14-12-37(13-15-38)19(2)3)35-30-32-18-21(31)29(36-30)34-22-10-8-9-11-27(22)43(40,41)20(4)5/h7-11,16-20H,1,12-15H2,2-6H3,(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-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 628.20 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-methoxy-2-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129282093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).