2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine

C14H22N6S — CID 114786418

IUPAC2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine
SMILESCCCNc1nc(NCC2CCSCC2)c2[nH]cnc2n1
InChIInChI=1S/C14H22N6S/c1-2-5-15-14-19-12(11-13(20-14)18-9-17-11)16-8-10-3-6-21-7-4-10/h9-10H,2-8H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyFHPUKHVIBVCSMN-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.73
Rot. Bonds6

About 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine

2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine (PubChem CID 114786418) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine
PubChem CID114786418
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine
SMILESCCCNc1nc(NCC2CCSCC2)c2[nH]cnc2n1
InChIInChI=1S/C14H22N6S/c1-2-5-15-14-19-12(11-13(20-14)18-9-17-11)16-8-10-3-6-21-7-4-10/h9-10H,2-8H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyFHPUKHVIBVCSMN-UHFFFAOYSA-N
XLogP2.73
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[2-(propylamino)-7H-purin-6-yl]amino]methyl]cyclobutan-1-ol
CID 114785534
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
6-N-(2-methoxyethyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783641
6-N-(2,2-dimethylpropyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114784070
6-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-N-propyl-7H-purine-2,6-diamine
CID 114785089
2-fluoro-N-(thiolan-3-ylmethyl)-7H-purin-6-amine
CID 146282235
6-N-(cyclopropylmethyl)-6-N-methyl-2-N-propyl-7H-purine-2,6-diamine
CID 114784058
6-N-(2-methylbutan-2-yl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783401
6-N-[(2-methylthiolan-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
CID 114785722
1-[[2-(propylamino)-7H-purin-6-yl]amino]propan-2-ol
CID 114783868
2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol
CID 114785802
3-[[2-(propylamino)-7H-purin-6-yl]amino]cyclobutan-1-ol
CID 114785530

Frequently Asked Questions

What is the IUPAC name of 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine (CID 114786418) is 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine is CCCNc1nc(NCC2CCSCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine?
The InChIKey is FHPUKHVIBVCSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-2-5-15-14-19-12(11-13(20-14)18-9-17-11)16-8-10-3-6-21-7-4-10/h9-10H,2-8H2,1H3,(H3,15,16,17,18,19,20).
What are the key properties of 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine?
2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine has a molecular weight of 306.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 114786418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).