propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate

C32H42N8O6S — CID 167454996

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate (PubChem CID 167454996) has the molecular formula C32H42N8O6S and a molecular weight of 666.81 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-2,3-dihydroindol-7-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-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate
• PubChem CID: 167454996
• Molecular Formula: C32H42N8O6S
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.29
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(Nc3cccc4c3N(S(C)(=O)=O)CC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H42N8O6S/c1-9-28(41)34-24-17-25(27(45-7)18-26(24)39(6)16-15-38(4)5)36-32-33-19-22(31(42)46-20(2)3)30(37-32)35-23-12-10-11-21-13-14-40(29(21)23)47(8,43)44/h9-12,17-20H,1,13-16H2,2-8H3,(H,34,41)(H2,33,35,36,37)
• InChIKey: QWMSANFFZZJAJY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	3.98
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-2,3-dihydroindol-7-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-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate (CID 167454996) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-2,3-dihydroindol-7-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-2,3-dihydroindol-7-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-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(Nc3cccc4c3N(S(C)(=O)=O)CC4)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-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate?

The InChIKey is QWMSANFFZZJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O6S/c1-9-28(41)34-24-17-25(27(45-7)18-26(24)39(6)16-15-38(4)5)36-32-33-19-22(31(42)46-20(2)3)30(37-32)35-23-12-10-11-21-13-14-40(29(21)23)47(8,43)44/h9-12,17-20H,1,13-16H2,2-8H3,(H,34,41)(H2,33,35,36,37).

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-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate?

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 666.81 g/mol, XLogP of 3.98, 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-2,3-dihydroindol-7-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167454996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).