9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine

C14H11N7S — CID 174619624

IUPAC9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn(-c3ccc(-c4nccs4)cc3)c2n1
InChIInChI=1S/C14H11N7S/c15-11-10-12(20-14(16)19-11)21(7-18-10)9-3-1-8(2-4-9)13-17-5-6-22-13/h1-7H,(H4,15,16,19,20)
InChIKeyCSTHXTYODDPCFX-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.10
Rot. Bonds2

About 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine

9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine (PubChem CID 174619624) has the molecular formula C14H11N7S and a molecular weight of 309.36 g/mol. Its IUPAC name is 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine
PubChem CID174619624
Molecular FormulaC14H11N7S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn(-c3ccc(-c4nccs4)cc3)c2n1
InChIInChI=1S/C14H11N7S/c15-11-10-12(20-14(16)19-11)21(7-18-10)9-3-1-8(2-4-9)13-17-5-6-22-13/h1-7H,(H4,15,16,19,20)
InChIKeyCSTHXTYODDPCFX-UHFFFAOYSA-N
XLogP2.10
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine?
The IUPAC name of 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine (CID 174619624) is 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine is Nc1nc(N)c2ncn(-c3ccc(-c4nccs4)cc3)c2n1.
What is the InChIKey of 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine?
The InChIKey is CSTHXTYODDPCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7S/c15-11-10-12(20-14(16)19-11)21(7-18-10)9-3-1-8(2-4-9)13-17-5-6-22-13/h1-7H,(H4,15,16,19,20).
What are the key properties of 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine?
9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine has a molecular weight of 309.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,3-thiazol-2-yl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 174619624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).