6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate

C19H27N7O8S2 — CID 135391000

IUPAC6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4[nH]cnc4n3)cc2c1
InChIInChI=1S/C17H15N7.2CH4O3S.2H2O/c1-2-10-8-12(5-6-13(10)18-7-1)22-17-23-15-14(19-9-20-15)16(24-17)21-11-3-4-11;2*1-5(2,3)4;;/h1-2,5-9,11H,3-4H2,(H3,19,20,21,22,23,24);2*1H3,(H,2,3,4);2*1H2
InChIKeyFZCUKXDHZVKFFA-UHFFFAOYSA-N
MW545.60 g/mol
LogP0.58
Rot. Bonds4

About 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate

6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate (PubChem CID 135391000) has the molecular formula C19H27N7O8S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate.

Molecular Properties

Compound Name6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
PubChem CID135391000
Molecular FormulaC19H27N7O8S2
Molecular Weight545.60 g/mol
Exact Mass545.14
IUPAC Name6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4[nH]cnc4n3)cc2c1
InChIInChI=1S/C17H15N7.2CH4O3S.2H2O/c1-2-10-8-12(5-6-13(10)18-7-1)22-17-23-15-14(19-9-20-15)16(24-17)21-11-3-4-11;2*1-5(2,3)4;;/h1-2,5-9,11H,3-4H2,(H3,19,20,21,22,23,24);2*1H3,(H,2,3,4);2*1H2
InChIKeyFZCUKXDHZVKFFA-UHFFFAOYSA-N
XLogP0.58
TPSA263.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
The IUPAC name of 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate (CID 135391000) is 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate.
What is the SMILES notation for 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
The canonical SMILES for 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate is CS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cnc2ccc(Nc3nc(NC4CC4)c4[nH]cnc4n3)cc2c1.
What is the InChIKey of 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
The InChIKey is FZCUKXDHZVKFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7.2CH4O3S.2H2O/c1-2-10-8-12(5-6-13(10)18-7-1)22-17-23-15-14(19-9-20-15)16(24-17)21-11-3-4-11;2*1-5(2,3)4;;/h1-2,5-9,11H,3-4H2,(H3,19,20,21,22,23,24);2*1H3,(H,2,3,4);2*1H2.
What are the key properties of 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate has a molecular weight of 545.60 g/mol, XLogP of 0.58, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate is sourced from PubChem (CID 135391000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).