7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C25H31FN10O3 — CID 155277366

IUPAC7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1cnc(N2CCN3C(CN(C)c4cc5nc(-c6ncco6)nn5c(N)n4)CCC3C2)c(F)c1
InChIInChI=1S/C25H31FN10O3/c1-33(20-12-21-30-22(24-28-5-8-39-24)32-36(21)25(27)31-20)14-16-3-4-17-15-34(6-7-35(16)17)23-19(26)11-18(13-29-23)38-10-9-37-2/h5,8,11-13,16-17H,3-4,6-7,9-10,14-15H2,1-2H3,(H2,27,31)
InChIKeyFHWBQQWQEXAFBO-UHFFFAOYSA-N
MW538.59 g/mol
LogP1.71
Rot. Bonds9

About 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 155277366) has the molecular formula C25H31FN10O3 and a molecular weight of 538.59 g/mol. Its IUPAC name is 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-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-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID155277366
Molecular FormulaC25H31FN10O3
Molecular Weight538.59 g/mol
Exact Mass538.26
IUPAC Name7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1cnc(N2CCN3C(CN(C)c4cc5nc(-c6ncco6)nn5c(N)n4)CCC3C2)c(F)c1
InChIInChI=1S/C25H31FN10O3/c1-33(20-12-21-30-22(24-28-5-8-39-24)32-36(21)25(27)31-20)14-16-3-4-17-15-34(6-7-35(16)17)23-19(26)11-18(13-29-23)38-10-9-37-2/h5,8,11-13,16-17H,3-4,6-7,9-10,14-15H2,1-2H3,(H2,27,31)
InChIKeyFHWBQQWQEXAFBO-UHFFFAOYSA-N
XLogP1.71
TPSA136.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-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-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 155277366) is 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-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-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-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-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is COCCOc1cnc(N2CCN3C(CN(C)c4cc5nc(-c6ncco6)nn5c(N)n4)CCC3C2)c(F)c1.
What is the InChIKey of 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is FHWBQQWQEXAFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN10O3/c1-33(20-12-21-30-22(24-28-5-8-39-24)32-36(21)25(27)31-20)14-16-3-4-17-15-34(6-7-35(16)17)23-19(26)11-18(13-29-23)38-10-9-37-2/h5,8,11-13,16-17H,3-4,6-7,9-10,14-15H2,1-2H3,(H2,27,31).
What are the key properties of 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-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 538.59 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]methyl]-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 155277366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).