8-[[(6S,8aR)-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 176777238

IUPAC8-[[(6S,8aR)-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
SMILESCNc1nc(N)n2nc(-c3ncco3)nc2c1C[C@@H]1CC[C@@H]2CN(c3ncc(OCCOC)cc3F)CCN21
InChIInChI=1S/C25H31FN10O3/c1-28-20-18(22-31-21(24-29-5-8-39-24)33-36(22)25(27)32-20)11-15-3-4-16-14-34(6-7-35(15)16)23-19(26)12-17(13-30-23)38-10-9-37-2/h5,8,12-13,15-16,28H,3-4,6-7,9-11,14H2,1-2H3,(H2,27,32)/t15-,16+/m0/s1
InChIKeyVQTBHXLEISRRQS-JKSUJKDBSA-N
MW538.59 g/mol
LogP1.86
Rot. Bonds9

About 8-[[(6S,8aR)-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

8-[[(6S,8aR)-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 176777238) has the molecular formula C25H31FN10O3 and a molecular weight of 538.59 g/mol. Its IUPAC name is 8-[[(6S,8aR)-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 Name8-[[(6S,8aR)-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 CID176777238
Molecular FormulaC25H31FN10O3
Molecular Weight538.59 g/mol
Exact Mass538.26
IUPAC Name8-[[(6S,8aR)-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
SMILESCNc1nc(N)n2nc(-c3ncco3)nc2c1C[C@@H]1CC[C@@H]2CN(c3ncc(OCCOC)cc3F)CCN21
InChIInChI=1S/C25H31FN10O3/c1-28-20-18(22-31-21(24-29-5-8-39-24)33-36(22)25(27)32-20)11-15-3-4-16-14-34(6-7-35(15)16)23-19(26)12-17(13-30-23)38-10-9-37-2/h5,8,12-13,15-16,28H,3-4,6-7,9-11,14H2,1-2H3,(H2,27,32)/t15-,16+/m0/s1
InChIKeyVQTBHXLEISRRQS-JKSUJKDBSA-N
XLogP1.86
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-[[(6S,8aR)-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

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Related Compounds

2-((3-(difluoromethoxy)pyridin-2-yl)methyI)-8-(imidazo[1,2-a]pyridin-6-yl)-7-(oxazol-2-yl)-[1,2, 4]triazolo[1,5-c]pyrimidin-5-amine
CID 155371223
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
CID 60155896
US10640495, Example I-616
CID 135230802
5-(5-amino-2-((3-fluoropyridin-2-yl)methyl)-7-(oxazol-2-yl)-[l,2,4]triazolo[l,5-c]pyrimidin-8-yl)-1-methylpyridin-2(1H)-one
CID 146490863
5-(5-Amino-2-[[3-(difluoromethoxy)pyridin-2-yl] methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c] pyrimidin-8-yl)-l-methyl-1,2-dihydropyridin-2-one
CID 146490906
5-(5-amino-2-((3-fluoropyridin-2-yl)methyl)-7-(oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)-1-isopropylpyridin-2(1H)-one
CID 146491142
US11472811, Example 117B
CID 150107800
US11472811, Example 117
CID 150107801
US11472811, Example 119B
CID 151426026
US11472811, Example 119
CID 151426027
US11472811, Example 118B
CID 151807595
US11472811, Example 118
CID 151807596

Frequently Asked Questions

What is the IUPAC name of 8-[[(6S,8aR)-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 8-[[(6S,8aR)-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 176777238) is 8-[[(6S,8aR)-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 8-[[(6S,8aR)-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 8-[[(6S,8aR)-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 CNc1nc(N)n2nc(-c3ncco3)nc2c1C[C@@H]1CC[C@@H]2CN(c3ncc(OCCOC)cc3F)CCN21.
What is the InChIKey of 8-[[(6S,8aR)-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 VQTBHXLEISRRQS-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H31FN10O3/c1-28-20-18(22-31-21(24-29-5-8-39-24)33-36(22)25(27)32-20)11-15-3-4-16-14-34(6-7-35(15)16)23-19(26)12-17(13-30-23)38-10-9-37-2/h5,8,12-13,15-16,28H,3-4,6-7,9-11,14H2,1-2H3,(H2,27,32)/t15-,16+/m0/s1.
What are the key properties of 8-[[(6S,8aR)-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?
8-[[(6S,8aR)-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 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(6S,8aR)-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 176777238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).