6-chloro-7H-purine-8-carboxamide

C6H4ClN5O — CID 87503096

IUPAC6-chloro-7H-purine-8-carboxamide
SMILESNC(=O)c1nc2ncnc(Cl)c2[nH]1
InChIInChI=1S/C6H4ClN5O/c7-3-2-5(10-1-9-3)12-6(11-2)4(8)13/h1H,(H2,8,13)(H,9,10,11,12)
InChIKeyGDSBYEMVBZRCOW-UHFFFAOYSA-N
MW197.59 g/mol
LogP0.11
Rot. Bonds1

About 6-chloro-7H-purine-8-carboxamide

6-chloro-7H-purine-8-carboxamide (PubChem CID 87503096) has the molecular formula C6H4ClN5O and a molecular weight of 197.59 g/mol. Its IUPAC name is 6-chloro-7H-purine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-7H-purine-8-carboxamide
PubChem CID87503096
Molecular FormulaC6H4ClN5O
Molecular Weight197.59 g/mol
Exact Mass197.01
IUPAC Name6-chloro-7H-purine-8-carboxamide
SMILESNC(=O)c1nc2ncnc(Cl)c2[nH]1
InChIInChI=1S/C6H4ClN5O/c7-3-2-5(10-1-9-3)12-6(11-2)4(8)13/h1H,(H2,8,13)(H,9,10,11,12)
InChIKeyGDSBYEMVBZRCOW-UHFFFAOYSA-N
XLogP0.11
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.59
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7H-purine-8-carboxamide?
The IUPAC name of 6-chloro-7H-purine-8-carboxamide (CID 87503096) is 6-chloro-7H-purine-8-carboxamide.
What is the SMILES notation for 6-chloro-7H-purine-8-carboxamide?
The canonical SMILES for 6-chloro-7H-purine-8-carboxamide is NC(=O)c1nc2ncnc(Cl)c2[nH]1.
What is the InChIKey of 6-chloro-7H-purine-8-carboxamide?
The InChIKey is GDSBYEMVBZRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN5O/c7-3-2-5(10-1-9-3)12-6(11-2)4(8)13/h1H,(H2,8,13)(H,9,10,11,12).
What are the key properties of 6-chloro-7H-purine-8-carboxamide?
6-chloro-7H-purine-8-carboxamide has a molecular weight of 197.59 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7H-purine-8-carboxamide is sourced from PubChem (CID 87503096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).