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

C26H35N9O3 — CID 147746345

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 147746345) has the molecular formula C26H35N9O3 and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 147746345
• Molecular Formula: C26H35N9O3
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cccnc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H35N9O3/c1-8-22(36)30-18-14-19(21(38-7)15-20(18)35(6)13-12-34(4)5)32-25-29-16-28-24(33-25)31-17-10-9-11-27-23(17)26(2,3)37/h8-11,14-16,37H,1,12-13H2,2-7H3,(H,30,36)(H2,28,29,31,32,33)
• InChIKey: HBIOXQYKQWVGES-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 140.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 147746345) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cccnc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is HBIOXQYKQWVGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O3/c1-8-22(36)30-18-14-19(21(38-7)15-20(18)35(6)13-12-34(4)5)32-25-29-16-28-24(33-25)31-17-10-9-11-27-23(17)26(2,3)37/h8-11,14-16,37H,1,12-13H2,2-7H3,(H,30,36)(H2,28,29,31,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 521.63 g/mol, XLogP of 3.11, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[2-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 147746345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).