N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide

C30H38ClN7O4S — CID 161177392

About N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide (PubChem CID 161177392) 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]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide
• PubChem CID: 161177392
• 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]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(C)cc1N1CCN(CCOC)CC1
• InChI: InChI=1S/C30H38ClN7O4S/c1-6-28(39)33-25-18-24(21(4)17-26(25)38-13-11-37(12-14-38)15-16-42-5)35-30-32-19-22(31)29(36-30)34-23-9-7-8-10-27(23)43(40,41)20(2)3/h6-10,17-20H,1,11-16H2,2-5H3,(H,33,39)(H2,32,34,35,36)
• InChIKey: PZEAGVHGAALFSF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide (CID 161177392) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide.

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

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

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

The InChIKey is PZEAGVHGAALFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O4S/c1-6-28(39)33-25-18-24(21(4)17-26(25)38-13-11-37(12-14-38)15-16-42-5)35-30-32-19-22(31)29(36-30)34-23-9-7-8-10-27(23)43(40,41)20(2)3/h6-10,17-20H,1,11-16H2,2-5H3,(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]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide has a molecular weight of 628.20 g/mol, XLogP of 5.00, 12 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]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 161177392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).