N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H38N8O2 — CID 167100362

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 167100362) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 167100362
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H38N8O2/c1-9-26(38)32-20-16-21(24(39-8)17-23(20)36(7)15-14-35(5)6)33-28-30-13-12-25(34-28)37-18-29(3,4)27-22(37)11-10-19(2)31-27/h9-13,16-17H,1,14-15,18H2,2-8H3,(H,32,38)(H,30,33,34)
• InChIKey: RIJJBSSDXVMSFL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.48
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-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 167100362) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-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-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RIJJBSSDXVMSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-9-26(38)32-20-16-21(24(39-8)17-23(20)36(7)15-14-35(5)6)33-28-30-13-12-25(34-28)37-18-29(3,4)27-22(37)11-10-19(2)31-27/h9-13,16-17H,1,14-15,18H2,2-8H3,(H,32,38)(H,30,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 530.68 g/mol, XLogP of 4.48, 10 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-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167100362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).