N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H34N8O4 — CID 138517924

About N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138517924) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 138517924
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4cc(OC)c(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H34N8O4/c1-8-27(37)31-19-14-20(23(38-5)16-22(19)35(4)12-11-34(2)3)32-28-29-10-9-26(33-28)36-21-15-25(40-7)24(39-6)13-18(21)17-30-36/h8-10,13-17H,1,11-12H2,2-7H3,(H,31,37)(H,29,32,33)
• InChIKey: MEKMLAVSDWVKBF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 118.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.71
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 N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 138517924) is N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4cc(OC)c(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is MEKMLAVSDWVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-8-27(37)31-19-14-20(23(38-5)16-22(19)35(4)12-11-34(2)3)32-28-29-10-9-26(33-28)36-21-15-25(40-7)24(39-6)13-18(21)17-30-36/h8-10,13-17H,1,11-12H2,2-7H3,(H,31,37)(H,29,32,33).

What are the key properties of N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 546.63 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138517924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).