N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C14H21IN6O2 — CID 122643249

IUPACN-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)N=NI
InChIInChI=1S/C14H21IN6O2/c1-14(2)10-7-16-12(17-9-3-5-23-6-4-9)18-11(10)8-21(14)13(22)19-20-15/h7,9,11H,3-6,8H2,1-2H3,(H2,16,17,18)
InChIKeySZXVHIVERIVEEH-UHFFFAOYSA-N
MW432.27 g/mol
LogP1.98
Rot. Bonds1

About N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643249) has the molecular formula C14H21IN6O2 and a molecular weight of 432.27 g/mol. Its IUPAC name is N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643249
Molecular FormulaC14H21IN6O2
Molecular Weight432.27 g/mol
Exact Mass432.08
IUPAC NameN-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)N=NI
InChIInChI=1S/C14H21IN6O2/c1-14(2)10-7-16-12(17-9-3-5-23-6-4-9)18-11(10)8-21(14)13(22)19-20-15/h7,9,11H,3-6,8H2,1-2H3,(H2,16,17,18)
InChIKeySZXVHIVERIVEEH-UHFFFAOYSA-N
XLogP1.98
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643249) is N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)N=NI.
What is the InChIKey of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is SZXVHIVERIVEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN6O2/c1-14(2)10-7-16-12(17-9-3-5-23-6-4-9)18-11(10)8-21(14)13(22)19-20-15/h7,9,11H,3-6,8H2,1-2H3,(H2,16,17,18).
What are the key properties of N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 432.27 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).