2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide

C21H33N7O2 — CID 122643234

IUPAC2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(N(N)CC3CCCO3)NC2CN1C(=O)N(N)Cc1ccccc1
InChIInChI=1S/C21H33N7O2/c1-21(2)17-11-24-19(27(22)13-16-9-6-10-30-16)25-18(17)14-26(21)20(29)28(23)12-15-7-4-3-5-8-15/h3-5,7-8,11,16,18-19,24-25H,6,9-10,12-14,22-23H2,1-2H3
InChIKeyHUAICXGAISSEJJ-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.66
Rot. Bonds5

About 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide

2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (PubChem CID 122643234) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
PubChem CID122643234
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide
SMILESCC1(C)C2=CNC(N(N)CC3CCCO3)NC2CN1C(=O)N(N)Cc1ccccc1
InChIInChI=1S/C21H33N7O2/c1-21(2)17-11-24-19(27(22)13-16-9-6-10-30-16)25-18(17)14-26(21)20(29)28(23)12-15-7-4-3-5-8-15/h3-5,7-8,11,16,18-19,24-25H,6,9-10,12-14,22-23H2,1-2H3
InChIKeyHUAICXGAISSEJJ-UHFFFAOYSA-N
XLogP0.66
TPSA112.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide (CID 122643234) is 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is CC1(C)C2=CNC(N(N)CC3CCCO3)NC2CN1C(=O)N(N)Cc1ccccc1.
What is the InChIKey of 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
The InChIKey is HUAICXGAISSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-21(2)17-11-24-19(27(22)13-16-9-6-10-30-16)25-18(17)14-26(21)20(29)28(23)12-15-7-4-3-5-8-15/h3-5,7-8,11,16,18-19,24-25H,6,9-10,12-14,22-23H2,1-2H3.
What are the key properties of 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide?
2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide has a molecular weight of 415.54 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxolan-2-ylmethyl)amino]-N-benzyl-5,5-dimethyl-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 122643234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).