(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C17H25N5O — CID 162634962

IUPAC(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(c3nc(C)nc4c3cnn4C)C[C@H]21
InChIInChI=1S/C17H25N5O/c1-4-17(23)7-5-6-12-9-22(10-14(12)17)16-13-8-18-21(3)15(13)19-11(2)20-16/h8,12,14,23H,4-7,9-10H2,1-3H3/t12-,14+,17-/m0/s1
InChIKeyQETBSKOGQDBYHA-QEORTHHSSA-N
MW315.42 g/mol
LogP2.05
Rot. Bonds2

About (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 162634962) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID162634962
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(c3nc(C)nc4c3cnn4C)C[C@H]21
InChIInChI=1S/C17H25N5O/c1-4-17(23)7-5-6-12-9-22(10-14(12)17)16-13-8-18-21(3)15(13)19-11(2)20-16/h8,12,14,23H,4-7,9-10H2,1-3H3/t12-,14+,17-/m0/s1
InChIKeyQETBSKOGQDBYHA-QEORTHHSSA-N
XLogP2.05
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 162634962) is (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(c3nc(C)nc4c3cnn4C)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is QETBSKOGQDBYHA-QEORTHHSSA-N. The full InChI is InChI=1S/C17H25N5O/c1-4-17(23)7-5-6-12-9-22(10-14(12)17)16-13-8-18-21(3)15(13)19-11(2)20-16/h8,12,14,23H,4-7,9-10H2,1-3H3/t12-,14+,17-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 315.42 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 162634962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).