7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C21H23F2N9O — CID 44571767

IUPAC7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1
InChIInChI=1S/C21H23F2N9O/c1-29(4-5-30-6-8-31(9-7-30)16-3-2-14(22)10-15(16)23)18-11-19-26-20(17-12-25-13-33-17)28-32(19)21(24)27-18/h2-3,10-13H,4-9H2,1H3,(H2,24,27)
InChIKeyIOXYCIDLLJVUPF-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.90
Rot. Bonds6

About 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 44571767) has the molecular formula C21H23F2N9O and a molecular weight of 455.47 g/mol. Its IUPAC name is 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID44571767
Molecular FormulaC21H23F2N9O
Molecular Weight455.47 g/mol
Exact Mass455.20
IUPAC Name7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1
InChIInChI=1S/C21H23F2N9O/c1-29(4-5-30-6-8-31(9-7-30)16-3-2-14(22)10-15(16)23)18-11-19-26-20(17-12-25-13-33-17)28-32(19)21(24)27-18/h2-3,10-13H,4-9H2,1H3,(H2,24,27)
InChIKeyIOXYCIDLLJVUPF-UHFFFAOYSA-N
XLogP1.90
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(1,3-Oxazol-5-ylmethyl)-3-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 150842946
7-N-[2-[4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 167585985
3-(2-fluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 75471190
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106373573
6-fluoro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106388771
6-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 114180584
1-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-methyl-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 167758822
N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1,3-oxazole-2-carboxamide
CID 171653066
3-(6-amino-2-methylpyrimidin-4-yl)-N-[1-(1,3-oxazol-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-2-amine
CID 117641095
1-(1,3-oxazol-5-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 65964597
N-(1,3-oxazol-5-ylmethyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 65964610
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106373574

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 44571767) is 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cnco3)nn2c(N)n1.
What is the InChIKey of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is IOXYCIDLLJVUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N9O/c1-29(4-5-30-6-8-31(9-7-30)16-3-2-14(22)10-15(16)23)18-11-19-26-20(17-12-25-13-33-17)28-32(19)21(24)27-18/h2-3,10-13H,4-9H2,1H3,(H2,24,27).
What are the key properties of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 455.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 44571767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).