3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide

C32H43N9O3 — CID 174107166

About 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide (PubChem CID 174107166) has the molecular formula C32H43N9O3 and a molecular weight of 601.76 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide
• PubChem CID: 174107166
• Molecular Formula: C32H43N9O3
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.35
• IUPAC Name: 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide
• SMILES: Cc1cc2c(nc1C)C(C)(C)CN2c1ncnc(Nc2cc(C=CC(=O)NC=O)c(N(C)CCN(C)C)cc2OC(C)C)n1
• InChI: InChI=1S/C32H43N9O3/c1-20(2)44-27-16-25(40(9)13-12-39(7)8)23(10-11-28(43)35-19-42)15-24(27)37-30-33-18-34-31(38-30)41-17-32(5,6)29-26(41)14-21(3)22(4)36-29/h10-11,14-16,18-20H,12-13,17H2,1-9H3,(H,35,42,43)(H,33,34,37,38)
• InChIKey: AABYHJFXYHXMCS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide?

The IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide (CID 174107166) is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide.

What is the SMILES notation for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide?

The canonical SMILES for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide is Cc1cc2c(nc1C)C(C)(C)CN2c1ncnc(Nc2cc(C=CC(=O)NC=O)c(N(C)CCN(C)C)cc2OC(C)C)n1.

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

The InChIKey is AABYHJFXYHXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O3/c1-20(2)44-27-16-25(40(9)13-12-39(7)8)23(10-11-28(43)35-19-42)15-24(27)37-30-33-18-34-31(38-30)41-17-32(5,6)29-26(41)14-21(3)22(4)36-29/h10-11,14-16,18-20H,12-13,17H2,1-9H3,(H,35,42,43)(H,33,34,37,38).

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

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide has a molecular weight of 601.76 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yloxy-5-[[4-(3,3,5,6-tetramethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-formylprop-2-enamide is sourced from PubChem (CID 174107166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).