(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C20H23N7O — CID 175942089

IUPAC(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCn1nc(N)c2c(-c3ccc(N)cc3)cc(N3CCN4C(=O)CC[C@@H]4C3)nc21
InChIInChI=1S/C20H23N7O/c1-25-20-18(19(22)24-25)15(12-2-4-13(21)5-3-12)10-16(23-20)26-8-9-27-14(11-26)6-7-17(27)28/h2-5,10,14H,6-9,11,21H2,1H3,(H2,22,24)/t14-/m1/s1
InChIKeyXQJHRPXVCFPWCI-CQSZACIVSA-N
MW377.45 g/mol
LogP1.61
Rot. Bonds2

About (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 175942089) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID175942089
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCn1nc(N)c2c(-c3ccc(N)cc3)cc(N3CCN4C(=O)CC[C@@H]4C3)nc21
InChIInChI=1S/C20H23N7O/c1-25-20-18(19(22)24-25)15(12-2-4-13(21)5-3-12)10-16(23-20)26-8-9-27-14(11-26)6-7-17(27)28/h2-5,10,14H,6-9,11,21H2,1H3,(H2,22,24)/t14-/m1/s1
InChIKeyXQJHRPXVCFPWCI-CQSZACIVSA-N
XLogP1.61
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 175942089) is (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is Cn1nc(N)c2c(-c3ccc(N)cc3)cc(N3CCN4C(=O)CC[C@@H]4C3)nc21.
What is the InChIKey of (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is XQJHRPXVCFPWCI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N7O/c1-25-20-18(19(22)24-25)15(12-2-4-13(21)5-3-12)10-16(23-20)26-8-9-27-14(11-26)6-7-17(27)28/h2-5,10,14H,6-9,11,21H2,1H3,(H2,22,24)/t14-/m1/s1.
What are the key properties of (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
(8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 377.45 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[3-amino-4-(4-aminophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 175942089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).