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

C29H36ClN7O4S — CID 129281909

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

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide (PubChem CID 129281909) has the molecular formula C29H36ClN7O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide
• PubChem CID: 129281909
• Molecular Formula: C29H36ClN7O4S
• Molecular Weight: 614.17 g/mol
• Exact Mass: 613.22
• IUPAC Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
• InChI: InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-13-9-12-36(4)14-15-37)34-29-31-18-20(30)28(35-29)33-21-10-7-8-11-26(21)42(39,40)19(2)3/h6-8,10-11,16-19H,1,9,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35)
• InChIKey: LFOZAGZOWUEXKO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.17
LogP ≤ 5	5.07
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-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide (CID 129281909) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1.

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

The InChIKey is LFOZAGZOWUEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-13-9-12-36(4)14-15-37)34-29-31-18-20(30)28(35-29)33-21-10-7-8-11-26(21)42(39,40)19(2)3/h6-8,10-11,16-19H,1,9,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35).

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

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide has a molecular weight of 614.17 g/mol, XLogP of 5.07, 10 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-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129281909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).