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

C33H41N7O4 — CID 130201873

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

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-ethylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 130201873) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-ethylindol-3-yl)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-ethylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 130201873
• Molecular Formula: C33H41N7O4
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.32
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-ethylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(CC)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H41N7O4/c1-9-30(41)35-25-17-26(29(43-8)18-28(25)39(7)16-15-38(5)6)36-33-34-19-23(32(42)44-21(3)4)31(37-33)24-20-40(10-2)27-14-12-11-13-22(24)27/h9,11-14,17-21H,1,10,15-16H2,2-8H3,(H,35,41)(H,34,36,37)
• InChIKey: FDTGYJGRULJHQZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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 propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-ethylindol-3-yl)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-ethylindol-3-yl)pyrimidine-5-carboxylate (CID 130201873) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-ethylindol-3-yl)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-ethylindol-3-yl)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-ethylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(CC)c4ccccc34)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-ethylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is FDTGYJGRULJHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-9-30(41)35-25-17-26(29(43-8)18-28(25)39(7)16-15-38(5)6)36-33-34-19-23(32(42)44-21(3)4)31(37-33)24-20-40(10-2)27-14-12-11-13-22(24)27/h9,11-14,17-21H,1,10,15-16H2,2-8H3,(H,35,41)(H,34,36,37).

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

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-ethylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-ethylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130201873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).