[4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C37H36F6N10O3S — CID 167053486

About [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 167053486) has the molecular formula C37H36F6N10O3S and a molecular weight of 814.82 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 167053486
• Molecular Formula: C37H36F6N10O3S
• Molecular Weight: 814.82 g/mol
• Exact Mass: 814.26
• IUPAC Name: [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(Cc3c(N)cc([C@@H](C)Nc4ncnc5cc(C(=O)N6CCOCC6)sc45)cc3C(F)(F)F)nn2c1
• InChI: InChI=1S/C37H36F6N10O3S/c1-18(20-8-22(36(38,39)40)12-23(44)9-20)48-33-29-13-24(55-3)16-53(29)51-31(50-33)14-25-26(37(41,42)43)10-21(11-27(25)45)19(2)49-34-32-28(46-17-47-34)15-30(57-32)35(54)52-4-6-56-7-5-52/h8-13,15-19H,4-7,14,44-45H2,1-3H3,(H,46,47,49)(H,48,50,51)/t18-,19-/m1/s1
• InChIKey: QLWDPQUDQROAES-RTBURBONSA-N
• XLogP: 7.35
• TPSA: 170.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.82
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 167053486) is [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(Cc3c(N)cc([C@@H](C)Nc4ncnc5cc(C(=O)N6CCOCC6)sc45)cc3C(F)(F)F)nn2c1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is QLWDPQUDQROAES-RTBURBONSA-N. The full InChI is InChI=1S/C37H36F6N10O3S/c1-18(20-8-22(36(38,39)40)12-23(44)9-20)48-33-29-13-24(55-3)16-53(29)51-31(50-33)14-25-26(37(41,42)43)10-21(11-27(25)45)19(2)49-34-32-28(46-17-47-34)15-30(57-32)35(54)52-4-6-56-7-5-52/h8-13,15-19H,4-7,14,44-45H2,1-3H3,(H,46,47,49)(H,48,50,51)/t18-,19-/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

[4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 814.82 g/mol, XLogP of 7.35, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-4-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).