N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C29H36F2N8O3 — CID 155164969

About N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155164969) has the molecular formula C29H36F2N8O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155164969
• Molecular Formula: C29H36F2N8O3
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.29
• IUPAC Name: N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CCC1CN(C)C
• InChI: InChI=1S/C29H36F2N8O3/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39-10-9-17(39)15-38(4)5)36-28-33-16-32-27(37-28)35-21-12-20(31)19(30)11-18(21)29(3,41)8-2/h7,11-14,16-17,41H,1,8-10,15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: QWDWJDWSZMBTOA-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.53
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-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155164969) is N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CCC1CN(C)C.

What is the InChIKey of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is QWDWJDWSZMBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O3/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39-10-9-17(39)15-38(4)5)36-28-33-16-32-27(37-28)35-21-12-20(31)19(30)11-18(21)29(3,41)8-2/h7,11-14,16-17,41H,1,8-10,15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37).

What are the key properties of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 582.66 g/mol, XLogP of 4.53, 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-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155164969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).