N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H36N8O4 — CID 121280279

About N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280279) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[5-[[4-(5,6-dimethoxy-3-methylindazol-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-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280279
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(C)c4cc(OC)c(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36N8O4/c1-9-28(38)31-20-15-21(24(39-6)17-23(20)36(5)13-12-35(3)4)32-29-30-11-10-27(33-29)37-22-16-26(41-8)25(40-7)14-19(22)18(2)34-37/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,38)(H,30,32,33)
• InChIKey: MVWZAKYJXYBSSU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 118.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.02
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-dimethoxy-3-methylindazol-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-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280279) is N-[5-[[4-(5,6-dimethoxy-3-methylindazol-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-dimethoxy-3-methylindazol-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-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(C)c4cc(OC)c(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is MVWZAKYJXYBSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-9-28(38)31-20-15-21(24(39-6)17-23(20)36(5)13-12-35(3)4)32-29-30-11-10-27(33-29)37-22-16-26(41-8)25(40-7)14-19(22)18(2)34-37/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(5,6-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 560.66 g/mol, XLogP of 4.02, 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-dimethoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).