N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile

C76H81BrClF2N23O3 — CID 162125116

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile
SMILESCc1cc(C2(C)CC2)n2nc(NCc3cn(-c4ccccc4)nc3C)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cc(F)cc(Cl)c3)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(Br)c3F)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(C#N)c3)nc2n1
InChIInChI=1S/C21H23N7.C19H20N6O.C18H19BrFN5O.C18H19ClFN5O/c1-14-11-18(21(3)9-10-21)28-20(23-14)24-19(26-28)22-12-16-13-27(25-15(16)2)17-7-5-4-6-8-17;1-13-9-17(16-5-7-26-8-6-16)25-19(22-13)23-18(24-25)21-12-15-4-2-3-14(10-15)11-20;1-11-9-15(12-5-7-26-8-6-12)25-18(22-11)23-17(24-25)21-10-13-3-2-4-14(19)16(13)20;1-11-6-16(13-2-4-26-5-3-13)25-18(22-11)23-17(24-25)21-10-12-7-14(19)9-15(20)8-12/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,26);2-4,9-10,16H,5-8,12H2,1H3,(H,21,24);2-4,9,12H,5-8,10H2,1H3,(H,21,24);6-9,13H,2-5,10H2,1H3,(H,21,24)
InChIKeyZHXMMNIODHIHCJ-UHFFFAOYSA-N
MW1517.99 g/mol
LogP13.97
Rot. Bonds17

About N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile

N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile (PubChem CID 162125116) has the molecular formula C76H81BrClF2N23O3 and a molecular weight of 1517.99 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile
PubChem CID162125116
Molecular FormulaC76H81BrClF2N23O3
Molecular Weight1517.99 g/mol
Exact Mass1515.57
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile
SMILESCc1cc(C2(C)CC2)n2nc(NCc3cn(-c4ccccc4)nc3C)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cc(F)cc(Cl)c3)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(Br)c3F)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(C#N)c3)nc2n1
InChIInChI=1S/C21H23N7.C19H20N6O.C18H19BrFN5O.C18H19ClFN5O/c1-14-11-18(21(3)9-10-21)28-20(23-14)24-19(26-28)22-12-16-13-27(25-15(16)2)17-7-5-4-6-8-17;1-13-9-17(16-5-7-26-8-6-16)25-19(22-13)23-18(24-25)21-12-15-4-2-3-14(10-15)11-20;1-11-9-15(12-5-7-26-8-6-12)25-18(22-11)23-17(24-25)21-10-13-3-2-4-14(19)16(13)20;1-11-6-16(13-2-4-26-5-3-13)25-18(22-11)23-17(24-25)21-10-12-7-14(19)9-15(20)8-12/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,26);2-4,9-10,16H,5-8,12H2,1H3,(H,21,24);2-4,9,12H,5-8,10H2,1H3,(H,21,24);6-9,13H,2-5,10H2,1H3,(H,21,24)
InChIKeyZHXMMNIODHIHCJ-UHFFFAOYSA-N
XLogP13.97
TPSA289.74 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.99
LogP ≤ 513.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

5-methyl-N-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 121320307
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 121320247
1-[(3-fluorophenyl)methyl]-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
CID 56885373
N-[(4-methoxyphenyl)methyl]-5-methyl-7-(oxan-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 121320148
N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-morpholin-4-ylpyridin-3-amine
CID 75388335
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80546842
1-[1-(3,5-dichlorophenyl)-3-methylpyrazol-4-yl]-N-methylmethanamine
CID 84615124
2-[(2-bromophenyl)methylamino]-6-methylpyridine-4-carbonitrile
CID 114765939
5,7-dimethyl-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3620899
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile (CID 162125116) is N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile is Cc1cc(C2(C)CC2)n2nc(NCc3cn(-c4ccccc4)nc3C)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cc(F)cc(Cl)c3)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(Br)c3F)nc2n1.Cc1cc(C2CCOCC2)n2nc(NCc3cccc(C#N)c3)nc2n1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile?
The InChIKey is ZHXMMNIODHIHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7.C19H20N6O.C18H19BrFN5O.C18H19ClFN5O/c1-14-11-18(21(3)9-10-21)28-20(23-14)24-19(26-28)22-12-16-13-27(25-15(16)2)17-7-5-4-6-8-17;1-13-9-17(16-5-7-26-8-6-16)25-19(22-13)23-18(24-25)21-12-15-4-2-3-14(10-15)11-20;1-11-9-15(12-5-7-26-8-6-12)25-18(22-11)23-17(24-25)21-10-13-3-2-4-14(19)16(13)20;1-11-6-16(13-2-4-26-5-3-13)25-18(22-11)23-17(24-25)21-10-12-7-14(19)9-15(20)8-12/h4-8,11,13H,9-10,12H2,1-3H3,(H,22,26);2-4,9-10,16H,5-8,12H2,1H3,(H,21,24);2-4,9,12H,5-8,10H2,1H3,(H,21,24);6-9,13H,2-5,10H2,1H3,(H,21,24).
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile?
N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile has a molecular weight of 1517.99 g/mol, XLogP of 13.97, 17 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;N-[(3-chloro-5-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;5-methyl-7-(1-methylcyclopropyl)-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;3-[[[5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 162125116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).