(2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol

C47H45N13O6 — CID 69279162

IUPAC(2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc(-c3ccccc3)nc(N3CCC(O)C3)n2)ccc1-c1cnco1.COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@H]3C(N)=O)n2)ccc1-c1cnco1
InChIInChI=1S/C24H23N7O3.C23H22N6O3/c1-33-19-12-16(9-10-17(19)20-13-26-14-34-20)27-23-28-22(15-6-3-2-4-7-15)29-24(30-23)31-11-5-8-18(31)21(25)32;1-31-19-11-16(7-8-18(19)20-12-24-14-32-20)25-22-26-21(15-5-3-2-4-6-15)27-23(28-22)29-10-9-17(30)13-29/h2-4,6-7,9-10,12-14,18H,5,8,11H2,1H3,(H2,25,32)(H,27,28,29,30);2-8,11-12,14,17,30H,9-10,13H2,1H3,(H,25,26,27,28)/t18-;/m0./s1
InChIKeyFNAXTEALYXXXBQ-FERBBOLQSA-N
MW887.96 g/mol
LogP6.92
Rot. Bonds13

About (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol

(2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol (PubChem CID 69279162) has the molecular formula C47H45N13O6 and a molecular weight of 887.96 g/mol. Its IUPAC name is (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol
PubChem CID69279162
Molecular FormulaC47H45N13O6
Molecular Weight887.96 g/mol
Exact Mass887.36
IUPAC Name(2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc(-c3ccccc3)nc(N3CCC(O)C3)n2)ccc1-c1cnco1.COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@H]3C(N)=O)n2)ccc1-c1cnco1
InChIInChI=1S/C24H23N7O3.C23H22N6O3/c1-33-19-12-16(9-10-17(19)20-13-26-14-34-20)27-23-28-22(15-6-3-2-4-7-15)29-24(30-23)31-11-5-8-18(31)21(25)32;1-31-19-11-16(7-8-18(19)20-12-24-14-32-20)25-22-26-21(15-5-3-2-4-6-15)27-23(28-22)29-10-9-17(30)13-29/h2-4,6-7,9-10,12-14,18H,5,8,11H2,1H3,(H2,25,32)(H,27,28,29,30);2-8,11-12,14,17,30H,9-10,13H2,1H3,(H,25,26,27,28)/t18-;/m0./s1
InChIKeyFNAXTEALYXXXBQ-FERBBOLQSA-N
XLogP6.92
TPSA241.72 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.96
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol (CID 69279162) is (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol is COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC(O)C3)n2)ccc1-c1cnco1.COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@H]3C(N)=O)n2)ccc1-c1cnco1.
What is the InChIKey of (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The InChIKey is FNAXTEALYXXXBQ-FERBBOLQSA-N. The full InChI is InChI=1S/C24H23N7O3.C23H22N6O3/c1-33-19-12-16(9-10-17(19)20-13-26-14-34-20)27-23-28-22(15-6-3-2-4-7-15)29-24(30-23)31-11-5-8-18(31)21(25)32;1-31-19-11-16(7-8-18(19)20-12-24-14-32-20)25-22-26-21(15-5-3-2-4-6-15)27-23(28-22)29-10-9-17(30)13-29/h2-4,6-7,9-10,12-14,18H,5,8,11H2,1H3,(H2,25,32)(H,27,28,29,30);2-8,11-12,14,17,30H,9-10,13H2,1H3,(H,25,26,27,28)/t18-;/m0./s1.
What are the key properties of (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
(2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol has a molecular weight of 887.96 g/mol, XLogP of 6.92, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxamide;1-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 69279162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).