N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H42N8O2 — CID 167100562

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 167100562) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-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-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 167100562
• Molecular Formula: C31H42N8O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.34
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-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)c(C)cc43)n2)c(OCC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H42N8O2/c1-10-28(40)34-22-17-23(26(41-11-2)18-24(22)38(9)15-14-37(7)8)35-30-32-13-12-27(36-30)39-19-31(5,6)29-25(39)16-20(3)21(4)33-29/h10,12-13,16-18H,1,11,14-15,19H2,2-9H3,(H,34,40)(H,32,35,36)
• InChIKey: PEHYTCPXIXOIPK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-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-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 167100562) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-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-ethoxy-5-[[4-(3,3,5,6-tetramethyl-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-ethoxy-5-[[4-(3,3,5,6-tetramethyl-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)c(C)cc43)n2)c(OCC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is PEHYTCPXIXOIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O2/c1-10-28(40)34-22-17-23(26(41-11-2)18-24(22)38(9)15-14-37(7)8)35-30-32-13-12-27(36-30)39-19-31(5,6)29-25(39)16-20(3)21(4)33-29/h10,12-13,16-18H,1,11,14-15,19H2,2-9H3,(H,34,40)(H,32,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 558.73 g/mol, XLogP of 5.18, 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-ethoxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167100562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).