N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H37N9O3 — CID 139378018

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139378018) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139378018
• Molecular Formula: C29H37N9O3
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc4[nH]ccc4c3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H37N9O3/c1-8-25(39)33-21-15-22(24(41-7)16-23(21)38(6)14-13-37(4)5)35-28-32-17-31-27(36-28)34-20-10-9-19-18(11-12-30-19)26(20)29(2,3)40/h8-12,15-17,30,40H,1,13-14H2,2-7H3,(H,33,39)(H2,31,32,34,35,36)
• InChIKey: APJQHEXYMWQXSV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 143.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 139378018) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc4[nH]ccc4c3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is APJQHEXYMWQXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-8-25(39)33-21-15-22(24(41-7)16-23(21)38(6)14-13-37(4)5)35-28-32-17-31-27(36-28)34-20-10-9-19-18(11-12-30-19)26(20)29(2,3)40/h8-12,15-17,30,40H,1,13-14H2,2-7H3,(H,33,39)(H2,31,32,34,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 559.68 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-1H-indol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139378018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).