propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

C33H39N7O5 — CID 130201897

About propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (PubChem CID 130201897) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• PubChem CID: 130201897
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C(C)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H39N7O5/c1-9-30(42)35-25-16-26(29(44-8)17-28(25)39(7)15-14-38(5)6)36-33-34-18-23(32(43)45-20(2)3)31(37-33)24-19-40(21(4)41)27-13-11-10-12-22(24)27/h9-13,16-20H,1,14-15H2,2-8H3,(H,35,42)(H,34,36,37)
• InChIKey: HHLHKPYGNVLWFW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (CID 130201897) is propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C(C)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The InChIKey is HHLHKPYGNVLWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-9-30(42)35-25-16-26(29(44-8)17-28(25)39(7)15-14-38(5)6)36-33-34-18-23(32(43)45-20(2)3)31(37-33)24-19-40(21(4)41)27-13-11-10-12-22(24)27/h9-13,16-20H,1,14-15H2,2-8H3,(H,35,42)(H,34,36,37).

What are the key properties of propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate has a molecular weight of 613.72 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(1-acetylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130201897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).