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

C17H26N6 — CID 56896215

IUPAC(9aS)-2-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCCc1nc(N2CCCN3CCC[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C17H26N6/c1-3-6-15-19-16-14(11-18-21(16)2)17(20-15)23-10-5-9-22-8-4-7-13(22)12-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1
InChIKeyYNBKSFJCYDHREO-ZDUSSCGKSA-N
MW314.44 g/mol
LogP1.99
Rot. Bonds3

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

(9aS)-2-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56896215) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is (9aS)-2-(1-methyl-6-propylpyrazolo[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-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56896215
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name(9aS)-2-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCCc1nc(N2CCCN3CCC[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C17H26N6/c1-3-6-15-19-16-14(11-18-21(16)2)17(20-15)23-10-5-9-22-8-4-7-13(22)12-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1
InChIKeyYNBKSFJCYDHREO-ZDUSSCGKSA-N
XLogP1.99
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9aS)-2-(1-methyl-6-propylpyrazolo[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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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(1-methyl-6-propylpyrazolo[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-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56896215) is (9aS)-2-(1-methyl-6-propylpyrazolo[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-methyl-6-propylpyrazolo[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-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CCCc1nc(N2CCCN3CCC[C@H]3C2)c2cnn(C)c2n1.
What is the InChIKey of (9aS)-2-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is YNBKSFJCYDHREO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6/c1-3-6-15-19-16-14(11-18-21(16)2)17(20-15)23-10-5-9-22-8-4-7-13(22)12-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (9aS)-2-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-(1-methyl-6-propylpyrazolo[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 314.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(1-methyl-6-propylpyrazolo[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 56896215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).