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

C27H33ClF2N8O3 — CID 139377678

About N-[5-[[4-[4-chloro-3,5-difluoro-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-[4-chloro-3,5-difluoro-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 139377678) has the molecular formula C27H33ClF2N8O3 and a molecular weight of 591.06 g/mol. Its IUPAC name is N-[5-[[4-[4-chloro-3,5-difluoro-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-[4-chloro-3,5-difluoro-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: 139377678
• Molecular Formula: C27H33ClF2N8O3
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.23
• IUPAC Name: N-[5-[[4-[4-chloro-3,5-difluoro-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(F)c(Cl)c(F)c3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H33ClF2N8O3/c1-8-21(39)33-16-12-17(20(41-7)13-19(16)38(6)10-9-37(4)5)34-25-31-14-32-26(36-25)35-18-11-15(29)23(28)24(30)22(18)27(2,3)40/h8,11-14,40H,1,9-10H2,2-7H3,(H,33,39)(H2,31,32,34,35,36)
• InChIKey: AJAQFZXSPHGXPW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 127.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-chloro-3,5-difluoro-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-[4-chloro-3,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 139377678) is N-[5-[[4-[4-chloro-3,5-difluoro-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-[4-chloro-3,5-difluoro-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-[4-chloro-3,5-difluoro-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(F)c(Cl)c(F)c3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[4-chloro-3,5-difluoro-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 AJAQFZXSPHGXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N8O3/c1-8-21(39)33-16-12-17(20(41-7)13-19(16)38(6)10-9-37(4)5)34-25-31-14-32-26(36-25)35-18-11-15(29)23(28)24(30)22(18)27(2,3)40/h8,11-14,40H,1,9-10H2,2-7H3,(H,33,39)(H2,31,32,34,35,36).

What are the key properties of N-[5-[[4-[4-chloro-3,5-difluoro-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-[4-chloro-3,5-difluoro-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 591.06 g/mol, XLogP of 4.65, 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-chloro-3,5-difluoro-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 139377678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).