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

C12H18N6S — CID 114785710

IUPAC2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine
SMILESCNc1nc(NCC2CCCCS2)c2[nH]cnc2n1
InChIInChI=1S/C12H18N6S/c1-13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-3-5-19-8/h7-8H,2-6H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyHYSBCTWKNJXRGL-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.09
Rot. Bonds4

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

2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine (PubChem CID 114785710) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine
PubChem CID114785710
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine
SMILESCNc1nc(NCC2CCCCS2)c2[nH]cnc2n1
InChIInChI=1S/C12H18N6S/c1-13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-3-5-19-8/h7-8H,2-6H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyHYSBCTWKNJXRGL-UHFFFAOYSA-N
XLogP2.09
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-7H-purine-2,6-diamine
CID 114786287
2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine
CID 114784024
2-N-methyl-6-N-(oxolan-3-ylmethyl)-7H-purine-2,6-diamine
CID 114785045
2-N,5-dimethyl-4-N-(thiolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80852345
1-[[[2-(methylamino)-7H-purin-6-yl]amino]methyl]cyclohexan-1-ol
CID 114785448
6-chloro-4-N-methyl-2-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80852504
2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine
CID 114786418
2-N-methyl-4-N-(thiolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103329130
6-N-cyclopentyl-2-N-ethyl-7H-purine-2,6-diamine
CID 114783648
[1-[[[2-(methylamino)-7H-purin-6-yl]amino]methyl]cyclopropyl]methanol
CID 114785788
6-N-(4-ethylcyclohexyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784239
2-N-methyl-6-N-(3-methylsulfinylpropyl)-7H-purine-2,6-diamine
CID 114786408

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine (CID 114785710) is 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine is CNc1nc(NCC2CCCCS2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine?
The InChIKey is HYSBCTWKNJXRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-3-5-19-8/h7-8H,2-6H2,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine?
2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine has a molecular weight of 278.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-6-N-(thian-2-ylmethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 114785710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).