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

C30H38N8O2 — CID 167100356

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 167100356) 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-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 167100356
• 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-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CC4(CCC4)c4nc(C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H38N8O2/c1-7-27(39)33-21-17-22(25(40-6)18-24(21)37(5)16-15-36(3)4)34-29-31-14-11-26(35-29)38-19-30(12-8-13-30)28-23(38)10-9-20(2)32-28/h7,9-11,14,17-18H,1,8,12-13,15-16,19H2,2-6H3,(H,33,39)(H,31,34,35)
• InChIKey: JLTROLKMGKZJPX-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	4.63
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-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 167100356) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-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-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CC4(CCC4)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-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is JLTROLKMGKZJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-7-27(39)33-21-17-22(25(40-6)18-24(21)37(5)16-15-36(3)4)34-29-31-14-11-26(35-29)38-19-30(12-8-13-30)28-23(38)10-9-20(2)32-28/h7,9-11,14,17-18H,1,8,12-13,15-16,19H2,2-6H3,(H,33,39)(H,31,34,35).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 542.69 g/mol, XLogP of 4.63, 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-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167100356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).