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

C14H22IN7O2 — CID 122643265

IUPAC2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(N(N)C3CCOCC3)=NC2CN1C(=O)N=NI
InChIInChI=1S/C14H22IN7O2/c1-14(2)10-7-17-12(22(16)9-3-5-24-6-4-9)18-11(10)8-21(14)13(23)19-20-15/h7,9,11H,3-6,8,16H2,1-2H3,(H,17,18)
InChIKeyYESXVJSSNOTODX-UHFFFAOYSA-N
MW447.28 g/mol
LogP1.57
Rot. Bonds1

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

2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643265) has the molecular formula C14H22IN7O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643265
Molecular FormulaC14H22IN7O2
Molecular Weight447.28 g/mol
Exact Mass447.09
IUPAC Name2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(N(N)C3CCOCC3)=NC2CN1C(=O)N=NI
InChIInChI=1S/C14H22IN7O2/c1-14(2)10-7-17-12(22(16)9-3-5-24-6-4-9)18-11(10)8-21(14)13(23)19-20-15/h7,9,11H,3-6,8,16H2,1-2H3,(H,17,18)
InChIKeyYESXVJSSNOTODX-UHFFFAOYSA-N
XLogP1.57
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643117
5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3S)-piperidin-3-yl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643120
N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643135
2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643141
2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-propan-2-yl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643168
N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643181
2-[amino(oxan-4-yl)amino]-N-imino-3-iodo-5,5-dimethyl-1,2,7,7a-tetrahydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643192
(7aS)-N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643215
N-imino-5,5-dimethyl-2-(oxan-4-ylamino)-2,3,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643216
5,5-dimethyl-N-(oxan-4-yl)-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643241
N-iodoimino-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643249
2-[amino(oxan-4-yl)amino]-N-ethyl-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122643262

Frequently Asked Questions

What is the IUPAC name of 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643265) is 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(N(N)C3CCOCC3)=NC2CN1C(=O)N=NI.
What is the InChIKey of 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is YESXVJSSNOTODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN7O2/c1-14(2)10-7-17-12(22(16)9-3-5-24-6-4-9)18-11(10)8-21(14)13(23)19-20-15/h7,9,11H,3-6,8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 447.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxan-4-yl)amino]-N-iodoimino-5,5-dimethyl-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).