1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride

C28H33ClN8O3 — CID 130206089

About 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride (PubChem CID 130206089) has the molecular formula C28H33ClN8O3 and a molecular weight of 565.08 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
• PubChem CID: 130206089
• Molecular Formula: C28H33ClN8O3
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.Cl
• InChI: InChI=1S/C28H32N8O3.ClH/c1-6-26(37)31-20-15-21(24(39-5)16-23(20)35(4)14-13-34(2)3)32-28-30-12-11-25(33-28)36-17-19(27(29)38)18-9-7-8-10-22(18)36;/h6-12,15-17H,1,13-14H2,2-5H3,(H2,29,38)(H,31,37)(H,30,32,33);1H
• InChIKey: ZEWVNGQBFQERJD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride?

The IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride (CID 130206089) is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride.

What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride?

The canonical SMILES for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.Cl.

What is the InChIKey of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride?

The InChIKey is ZEWVNGQBFQERJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3.ClH/c1-6-26(37)31-20-15-21(24(39-5)16-23(20)35(4)14-13-34(2)3)32-28-30-12-11-25(33-28)36-17-19(27(29)38)18-9-7-8-10-22(18)36;/h6-12,15-17H,1,13-14H2,2-5H3,(H2,29,38)(H,31,37)(H,30,32,33);1H.

What are the key properties of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride?

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride has a molecular weight of 565.08 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 130206089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).