7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C25H29FN10O3 — CID 155277419

IUPAC7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1cnc(N2CCN3/C(=C/N(C)c4cc5nc(-c6ncco6)nn5c(N)n4)CC[C@@H]3C2)c(F)c1
InChIInChI=1S/C25H29FN10O3/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/h5,8,11-14,17H,3-4,6-7,9-10,15H2,1-2H3,(H2,27,31)/b16-14+/t17-/m1/s1
InChIKeyAQUAULRXWJYYPC-FYPAKXHLSA-N
MW536.57 g/mol
LogP2.18
Rot. Bonds8

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

7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 155277419) has the molecular formula C25H29FN10O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]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-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID155277419
Molecular FormulaC25H29FN10O3
Molecular Weight536.57 g/mol
Exact Mass536.24
IUPAC Name7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1cnc(N2CCN3/C(=C/N(C)c4cc5nc(-c6ncco6)nn5c(N)n4)CC[C@@H]3C2)c(F)c1
InChIInChI=1S/C25H29FN10O3/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/h5,8,11-14,17H,3-4,6-7,9-10,15H2,1-2H3,(H2,27,31)/b16-14+/t17-/m1/s1
InChIKeyAQUAULRXWJYYPC-FYPAKXHLSA-N
XLogP2.18
TPSA136.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]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-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 155277419) is 7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]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-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]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-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is COCCOc1cnc(N2CCN3/C(=C/N(C)c4cc5nc(-c6ncco6)nn5c(N)n4)CC[C@@H]3C2)c(F)c1.
What is the InChIKey of 7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is AQUAULRXWJYYPC-FYPAKXHLSA-N. The full InChI is InChI=1S/C25H29FN10O3/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/h5,8,11-14,17H,3-4,6-7,9-10,15H2,1-2H3,(H2,27,31)/b16-14+/t17-/m1/s1.
What are the key properties of 7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]methyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]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 536.57 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(E)-[(8aR)-2-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-ylidene]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 155277419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).