N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C27H37N9O3 — CID 139369414

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]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)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139369414) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139369414
• Molecular Formula: C27H37N9O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cnc(C)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H37N9O3/c1-9-24(37)31-19-13-20(23(39-8)14-22(19)36(7)11-10-35(5)6)32-25-29-16-30-26(34-25)33-21-15-28-17(2)12-18(21)27(3,4)38/h9,12-16,38H,1,10-11H2,2-8H3,(H,31,37)(H2,29,30,32,33,34)
• InChIKey: KOHLXWVLFUZMGC-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 140.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.42
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-[[4-(2-hydroxypropan-2-yl)-6-methyl-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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 139369414) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-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-[[4-(2-hydroxypropan-2-yl)-6-methyl-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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cnc(C)cc3C(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)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KOHLXWVLFUZMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3/c1-9-24(37)31-19-13-20(23(39-8)14-22(19)36(7)11-10-35(5)6)32-25-29-16-30-26(34-25)33-21-15-28-17(2)12-18(21)27(3,4)38/h9,12-16,38H,1,10-11H2,2-8H3,(H,31,37)(H2,29,30,32,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]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)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 535.65 g/mol, XLogP of 3.42, 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-[[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139369414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).