(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H22N6 — CID 56890769

IUPAC(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1nc(N2CCCN3CCC[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C15H22N6/c1-11-17-14-13(9-16-19(14)2)15(18-11)21-8-4-7-20-6-3-5-12(20)10-21/h9,12H,3-8,10H2,1-2H3/t12-/m0/s1
InChIKeyRHHFKTVKSWANCP-LBPRGKRZSA-N
MW286.38 g/mol
LogP1.35
Rot. Bonds1

About (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56890769) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56890769
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1nc(N2CCCN3CCC[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C15H22N6/c1-11-17-14-13(9-16-19(14)2)15(18-11)21-8-4-7-20-6-3-5-12(20)10-21/h9,12H,3-8,10H2,1-2H3/t12-/m0/s1
InChIKeyRHHFKTVKSWANCP-LBPRGKRZSA-N
XLogP1.35
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

1,6-dimethyl-4-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 95578448
1,6-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 56816166
4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-methyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidine
CID 95708844
(9aR)-2-(1-methyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 95720333
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 94521513
1,6-dimethyl-4-(3-pyrazol-1-ylazetidin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 126900211
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 97199860
1-methyl-4-[3-(2-methylimidazol-1-yl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 136551372
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 97187183
(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 97196194
(1S,5R)-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 165425162
4-[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 163352973

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56890769) is (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1nc(N2CCCN3CCC[C@H]3C2)c2cnn(C)c2n1.
What is the InChIKey of (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is RHHFKTVKSWANCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6/c1-11-17-14-13(9-16-19(14)2)15(18-11)21-8-4-7-20-6-3-5-12(20)10-21/h9,12H,3-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 286.38 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 56890769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).