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

C30H39FN8O3 — CID 139377675

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

N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377675) has the molecular formula C30H39FN8O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139377675
• Molecular Formula: C30H39FN8O3
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.31
• IUPAC Name: N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(C4CC4)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H39FN8O3/c1-8-27(40)34-23-15-24(26(42-7)16-25(23)39(6)12-11-38(4)5)36-29-33-17-32-28(37-29)35-22-13-19(18-9-10-18)21(31)14-20(22)30(2,3)41/h8,13-18,41H,1,9-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: OMZWCVDPIZLYMM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
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-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 139377675) is N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(C4CC4)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is OMZWCVDPIZLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O3/c1-8-27(40)34-23-15-24(26(42-7)16-25(23)39(6)12-11-38(4)5)36-29-33-17-32-28(37-29)35-22-13-19(18-9-10-18)21(31)14-20(22)30(2,3)41/h8,13-18,41H,1,9-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37).

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

N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 578.69 g/mol, XLogP of 4.73, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).