2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane

C41H50ClFN14O4 — CID 163724776

IUPAC2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane
SMILESCC(C)(O)c1ccc(CN)cc1.Cc1c(-c2ncco2)nc(N)n2nc(CCl)nc12.Cc1c(-c2ncco2)nc(N)n2nc(CNCc3ccc(C(C)(C)O)cc3)nc12.[2H]CF
InChIInChI=1S/C20H23N7O2.C10H9ClN6O.C10H15NO.CH3F/c1-12-16(18-23-8-9-29-18)25-19(21)27-17(12)24-15(26-27)11-22-10-13-4-6-14(7-5-13)20(2,3)28;1-5-7(9-13-2-3-18-9)15-10(12)17-8(5)14-6(4-11)16-17;1-10(2,12)9-5-3-8(7-11)4-6-9;1-2/h4-9,22,28H,10-11H2,1-3H3,(H2,21,25);2-3H,4H2,1H3,(H2,12,15);3-6,12H,7,11H2,1-2H3;1H3/i;;;1D
InChIKeyKUQDTIPSXJACAD-PBJKEDEQSA-N
MW858.40 g/mol
LogP5.55
Rot. Bonds10

About 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane

2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane (PubChem CID 163724776) has the molecular formula C41H50ClFN14O4 and a molecular weight of 858.40 g/mol. Its IUPAC name is 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane.

Molecular Properties

Compound Name2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane
PubChem CID163724776
Molecular FormulaC41H50ClFN14O4
Molecular Weight858.40 g/mol
Exact Mass857.39
IUPAC Name2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane
SMILESCC(C)(O)c1ccc(CN)cc1.Cc1c(-c2ncco2)nc(N)n2nc(CCl)nc12.Cc1c(-c2ncco2)nc(N)n2nc(CNCc3ccc(C(C)(C)O)cc3)nc12.[2H]CF
InChIInChI=1S/C20H23N7O2.C10H9ClN6O.C10H15NO.CH3F/c1-12-16(18-23-8-9-29-18)25-19(21)27-17(12)24-15(26-27)11-22-10-13-4-6-14(7-5-13)20(2,3)28;1-5-7(9-13-2-3-18-9)15-10(12)17-8(5)14-6(4-11)16-17;1-10(2,12)9-5-3-8(7-11)4-6-9;1-2/h4-9,22,28H,10-11H2,1-3H3,(H2,21,25);2-3H,4H2,1H3,(H2,12,15);3-6,12H,7,11H2,1-2H3;1H3/i;;;1D
InChIKeyKUQDTIPSXJACAD-PBJKEDEQSA-N
XLogP5.55
TPSA268.77 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500858.40
LogP ≤ 55.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane?
The IUPAC name of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane (CID 163724776) is 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane.
What is the SMILES notation for 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane?
The canonical SMILES for 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane is CC(C)(O)c1ccc(CN)cc1.Cc1c(-c2ncco2)nc(N)n2nc(CCl)nc12.Cc1c(-c2ncco2)nc(N)n2nc(CNCc3ccc(C(C)(C)O)cc3)nc12.[2H]CF.
What is the InChIKey of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane?
The InChIKey is KUQDTIPSXJACAD-PBJKEDEQSA-N. The full InChI is InChI=1S/C20H23N7O2.C10H9ClN6O.C10H15NO.CH3F/c1-12-16(18-23-8-9-29-18)25-19(21)27-17(12)24-15(26-27)11-22-10-13-4-6-14(7-5-13)20(2,3)28;1-5-7(9-13-2-3-18-9)15-10(12)17-8(5)14-6(4-11)16-17;1-10(2,12)9-5-3-8(7-11)4-6-9;1-2/h4-9,22,28H,10-11H2,1-3H3,(H2,21,25);2-3H,4H2,1H3,(H2,12,15);3-6,12H,7,11H2,1-2H3;1H3/i;;;1D.
What are the key properties of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane?
2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane has a molecular weight of 858.40 g/mol, XLogP of 5.55, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-(aminomethyl)phenyl]propan-2-ol;2-(chloromethyl)-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;deuterio(fluoro)methane is sourced from PubChem (CID 163724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).