2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C10H12F2IN5O — CID 59191963

IUPAC2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(F)(F)CNC(=O)N1Cc2nc(N)nc(I)c2C1
InChIInChI=1S/C10H12F2IN5O/c1-10(11,12)4-15-9(19)18-2-5-6(3-18)16-8(14)17-7(5)13/h2-4H2,1H3,(H,15,19)(H2,14,16,17)
InChIKeyCMSDFFWAAXPNTJ-UHFFFAOYSA-N
MW383.14 g/mol
LogP1.34
Rot. Bonds2

About 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59191963) has the molecular formula C10H12F2IN5O and a molecular weight of 383.14 g/mol. Its IUPAC name is 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID59191963
Molecular FormulaC10H12F2IN5O
Molecular Weight383.14 g/mol
Exact Mass383.01
IUPAC Name2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(F)(F)CNC(=O)N1Cc2nc(N)nc(I)c2C1
InChIInChI=1S/C10H12F2IN5O/c1-10(11,12)4-15-9(19)18-2-5-6(3-18)16-8(14)17-7(5)13/h2-4H2,1H3,(H,15,19)(H2,14,16,17)
InChIKeyCMSDFFWAAXPNTJ-UHFFFAOYSA-N
XLogP1.34
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.14
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59191963) is 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(F)(F)CNC(=O)N1Cc2nc(N)nc(I)c2C1.
What is the InChIKey of 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is CMSDFFWAAXPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2IN5O/c1-10(11,12)4-15-9(19)18-2-5-6(3-18)16-8(14)17-7(5)13/h2-4H2,1H3,(H,15,19)(H2,14,16,17).
What are the key properties of 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 383.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59191963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).