propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate

C33H44N8O6S — CID 167454989

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate (PubChem CID 167454989) has the molecular formula C33H44N8O6S and a molecular weight of 680.83 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate
• PubChem CID: 167454989
• Molecular Formula: C33H44N8O6S
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.31
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(Nc3cccc4c3N(S(C)(=O)=O)CCC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H44N8O6S/c1-9-29(42)35-25-18-26(28(46-7)19-27(25)40(6)17-16-39(4)5)37-33-34-20-23(32(43)47-21(2)3)31(38-33)36-24-14-10-12-22-13-11-15-41(30(22)24)48(8,44)45/h9-10,12,14,18-21H,1,11,13,15-17H2,2-8H3,(H,35,42)(H2,34,36,37,38)
• InChIKey: SSHJHFOJZCTGAT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate (CID 167454989) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(Nc3cccc4c3N(S(C)(=O)=O)CCC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate?

The InChIKey is SSHJHFOJZCTGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O6S/c1-9-29(42)35-25-18-26(28(46-7)19-27(25)40(6)17-16-39(4)5)37-33-34-20-23(32(43)47-21(2)3)31(38-33)36-24-14-10-12-22-13-11-15-41(30(22)24)48(8,44)45/h9-10,12,14,18-21H,1,11,13,15-17H2,2-8H3,(H,35,42)(H2,34,36,37,38).

What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate?

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 680.83 g/mol, XLogP of 4.37, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167454989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).