2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine

C12H19N7 — CID 114784024

IUPAC2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine
SMILESCNc1nc(NCC2CCN(C)C2)c2[nH]cnc2n1
InChIInChI=1S/C12H19N7/c1-13-12-17-10(9-11(18-12)16-7-15-9)14-5-8-3-4-19(2)6-8/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeySFJCOMPTDXABKO-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.76
Rot. Bonds4

About 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine

2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine (PubChem CID 114784024) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine
PubChem CID114784024
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine
SMILESCNc1nc(NCC2CCN(C)C2)c2[nH]cnc2n1
InChIInChI=1S/C12H19N7/c1-13-12-17-10(9-11(18-12)16-7-15-9)14-5-8-3-4-19(2)6-8/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeySFJCOMPTDXABKO-UHFFFAOYSA-N
XLogP0.76
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine?
The IUPAC name of 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine (CID 114784024) is 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine is CNc1nc(NCC2CCN(C)C2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine?
The InChIKey is SFJCOMPTDXABKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-13-12-17-10(9-11(18-12)16-7-15-9)14-5-8-3-4-19(2)6-8/h7-8H,3-6H2,1-2H3,(H3,13,14,15,16,17,18).
What are the key properties of 2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine?
2-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine has a molecular weight of 261.33 g/mol, XLogP of 0.76, 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-[(1-methylpyrrolidin-3-yl)methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 114784024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).