N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

C27H32ClFN8O3 — CID 139377674

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (PubChem CID 139377674) has the molecular formula C27H32ClFN8O3 and a molecular weight of 571.06 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 139377674
• Molecular Formula: C27H32ClFN8O3
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](NC)C1
• InChI: InChI=1S/C27H32ClFN8O3/c1-6-24(38)33-20-11-21(23(40-5)12-22(20)37-8-7-15(13-37)30-4)35-26-32-14-31-25(36-26)34-19-10-17(28)18(29)9-16(19)27(2,3)39/h6,9-12,14-15,30,39H,1,7-8,13H2,2-5H3,(H,33,38)(H2,31,32,34,35,36)/t15-/m1/s1
• InChIKey: JACWBHQZWVPQGV-OAHLLOKOSA-N
• XLogP: 4.31
• TPSA: 136.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
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-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide (CID 139377674) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](NC)C1.

What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is JACWBHQZWVPQGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H32ClFN8O3/c1-6-24(38)33-20-11-21(23(40-5)12-22(20)37-8-7-15(13-37)30-4)35-26-32-14-31-25(36-26)34-19-10-17(28)18(29)9-16(19)27(2,3)39/h6,9-12,14-15,30,39H,1,7-8,13H2,2-5H3,(H,33,38)(H2,31,32,34,35,36)/t15-/m1/s1.

What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 571.06 g/mol, XLogP of 4.31, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 139377674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).