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

C24H30FN9O2 — CID 167585985

IUPAC7-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
SMILESCCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1
InChIInChI=1S/C24H30FN9O2/c1-3-13-35-17-4-5-19(18(25)15-17)33-11-9-32(10-12-33)8-7-31(2)20-16-21-28-22(23-27-6-14-36-23)30-34(21)24(26)29-20/h4-6,14-16H,3,7-13H2,1-2H3,(H2,26,29)
InChIKeySVGJJEGKLKSRSW-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.55
Rot. Bonds9

About 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

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 (PubChem CID 167585985) has the molecular formula C24H30FN9O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID167585985
Molecular FormulaC24H30FN9O2
Molecular Weight495.56 g/mol
Exact Mass495.25
IUPAC Name7-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
SMILESCCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1
InChIInChI=1S/C24H30FN9O2/c1-3-13-35-17-4-5-19(18(25)15-17)33-11-9-32(10-12-33)8-7-31(2)20-16-21-28-22(23-27-6-14-36-23)30-34(21)24(26)29-20/h4-6,14-16H,3,7-13H2,1-2H3,(H2,26,29)
InChIKeySVGJJEGKLKSRSW-UHFFFAOYSA-N
XLogP2.55
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is SVGJJEGKLKSRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN9O2/c1-3-13-35-17-4-5-19(18(25)15-17)33-11-9-32(10-12-33)8-7-31(2)20-16-21-28-22(23-27-6-14-36-23)30-34(21)24(26)29-20/h4-6,14-16H,3,7-13H2,1-2H3,(H2,26,29).
What are the key properties of 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?
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 has a molecular weight of 495.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167585985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).