N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H36N8O2 — CID 157471949

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 157471949) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 157471949
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(CC)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36N8O2/c1-8-21-28-19(11-13-37(28)6)20(18-31-21)22-10-12-30-29(33-22)34-24-16-23(32-27(38)9-2)25(17-26(24)39-7)36(5)15-14-35(3)4/h9-13,16-18H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,30,33,34)
• InChIKey: XVDZVMVEWMQXNY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.47
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]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 157471949) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnc(CC)c4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XVDZVMVEWMQXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-8-21-28-19(11-13-37(28)6)20(18-31-21)22-10-12-30-29(33-22)34-24-16-23(32-27(38)9-2)25(17-26(24)39-7)36(5)15-14-35(3)4/h9-13,16-18H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,30,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 528.66 g/mol, XLogP of 4.47, 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]-5-[[4-(7-ethyl-1-methylpyrrolo[2,3-c]pyridin-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 157471949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).