N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide

C30H38F2N8O3 — CID 139377742

About N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide

N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide (PubChem CID 139377742) has the molecular formula C30H38F2N8O3 and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide
• PubChem CID: 139377742
• Molecular Formula: C30H38F2N8O3
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.30
• IUPAC Name: N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN1CCCCC1
• InChI: InChI=1S/C30H38F2N8O3/c1-6-27(41)35-23-16-24(26(43-5)17-25(23)39(4)12-13-40-10-8-7-9-11-40)37-29-34-18-33-28(38-29)36-22-15-21(32)20(31)14-19(22)30(2,3)42/h6,14-18,42H,1,7-13H2,2-5H3,(H,35,41)(H2,33,34,36,37,38)
• InChIKey: AHELEHBFIBZRJN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.92
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-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide (CID 139377742) is N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN1CCCCC1.

What is the InChIKey of N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide?

The InChIKey is AHELEHBFIBZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N8O3/c1-6-27(41)35-23-16-24(26(43-5)17-25(23)39(4)12-13-40-10-8-7-9-11-40)37-29-34-18-33-28(38-29)36-22-15-21(32)20(31)14-19(22)30(2,3)42/h6,14-18,42H,1,7-13H2,2-5H3,(H,35,41)(H2,33,34,36,37,38).

What are the key properties of N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide?

N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide has a molecular weight of 596.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 139377742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).