N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H38N8O2 — CID 138622311

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138622311) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138622311
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4nn(C)c(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H38N8O2/c1-9-28(39)32-24-17-25(27(40-8)18-26(24)37(6)15-14-36(4)5)34-30-31-13-12-22(33-30)20-10-11-23-21(16-20)29(19(2)3)38(7)35-23/h9-13,16-19H,1,14-15H2,2-8H3,(H,32,39)(H,31,33,34)
• InChIKey: OQUDPDPHXPROCV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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 N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 138622311) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4nn(C)c(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is OQUDPDPHXPROCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-9-28(39)32-24-17-25(27(40-8)18-26(24)37(6)15-14-36(4)5)34-30-31-13-12-22(33-30)20-10-11-23-21(16-20)29(19(2)3)38(7)35-23/h9-13,16-19H,1,14-15H2,2-8H3,(H,32,39)(H,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 542.69 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138622311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).