N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide

C31H40N8O2 — CID 172547479

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide (PubChem CID 172547479) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide
• PubChem CID: 172547479
• Molecular Formula: C31H40N8O2
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.33
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide
• SMILES: C=C(CC(C)C)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H40N8O2/c1-20(2)16-21(3)30(40)34-24-17-25(28(41-8)18-27(24)38(6)15-14-37(4)5)36-31-33-13-11-23(35-31)22-19-39(7)26-10-9-12-32-29(22)26/h9-13,17-20H,3,14-16H2,1-2,4-8H3,(H,34,40)(H,33,35,36)
• InChIKey: VZZGYHBPGKYELE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	5.32
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-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide (CID 172547479) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide is C=C(CC(C)C)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide?

The InChIKey is VZZGYHBPGKYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-20(2)16-21(3)30(40)34-24-17-25(28(41-8)18-27(24)38(6)15-14-37(4)5)36-31-33-13-11-23(35-31)22-19-39(7)26-10-9-12-32-29(22)26/h9-13,17-20H,3,14-16H2,1-2,4-8H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide has a molecular weight of 556.72 g/mol, XLogP of 5.32, 12 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-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-4-methyl-2-methylidenepentanamide is sourced from PubChem (CID 172547479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).