6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate

C22H31N7O8S2 — CID 162333735

IUPAC6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cc(C2CC2)c2cc(Nc3nc(NC4CC4)c4[nH]cnc4n3)ccc2n1
InChIInChI=1S/C20H19N7.2CH4O3S.2H2O/c1-2-11(1)14-7-8-21-16-6-5-13(9-15(14)16)25-20-26-18-17(22-10-23-18)19(27-20)24-12-3-4-12;2*1-5(2,3)4;;/h5-12H,1-4H2,(H3,22,23,24,25,26,27);2*1H3,(H,2,3,4);2*1H2
InChIKeyWIUOOAWCBVKGBD-UHFFFAOYSA-N
MW585.67 g/mol
LogP1.46
Rot. Bonds5

About 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate

6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate (PubChem CID 162333735) has the molecular formula C22H31N7O8S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate.

Molecular Properties

Compound Name6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
PubChem CID162333735
Molecular FormulaC22H31N7O8S2
Molecular Weight585.67 g/mol
Exact Mass585.17
IUPAC Name6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cc(C2CC2)c2cc(Nc3nc(NC4CC4)c4[nH]cnc4n3)ccc2n1
InChIInChI=1S/C20H19N7.2CH4O3S.2H2O/c1-2-11(1)14-7-8-21-16-6-5-13(9-15(14)16)25-20-26-18-17(22-10-23-18)19(27-20)24-12-3-4-12;2*1-5(2,3)4;;/h5-12H,1-4H2,(H3,22,23,24,25,26,27);2*1H3,(H,2,3,4);2*1H2
InChIKeyWIUOOAWCBVKGBD-UHFFFAOYSA-N
XLogP1.46
TPSA263.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate with MolForge

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Related Compounds

6-N-cyclopropyl-2-N-(4-methylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate
CID 162313596
6-N-cyclopropyl-2-N-(4-ethylquinolin-6-yl)-7H-purine-2,6-diamine;dihydrate
CID 140800648
4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid
CID 121452004
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
6-N-cyclopropyl-2-N-quinolin-3-yl-7H-purine-2,6-diamine
CID 58774172
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
6-N-cyclohexyl-2-N-[2-methyl-4-(4-methylcyclohexyl)phenyl]-7H-purine-2,6-diamine
CID 91307740
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
6-N-cyclopentyl-2-N-ethyl-7H-purine-2,6-diamine
CID 114783648
2-N-(4-aminocyclohexyl)-6-N-cyclopentyl-7H-purine-2,6-diamine
CID 141001606
6-N-(4-ethylcyclohexyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784239
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
The IUPAC name of 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate (CID 162333735) is 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate.
What is the SMILES notation for 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
The canonical SMILES for 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate is CS(=O)(=O)O.CS(=O)(=O)O.O.O.c1cc(C2CC2)c2cc(Nc3nc(NC4CC4)c4[nH]cnc4n3)ccc2n1.
What is the InChIKey of 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
The InChIKey is WIUOOAWCBVKGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7.2CH4O3S.2H2O/c1-2-11(1)14-7-8-21-16-6-5-13(9-15(14)16)25-20-26-18-17(22-10-23-18)19(27-20)24-12-3-4-12;2*1-5(2,3)4;;/h5-12H,1-4H2,(H3,22,23,24,25,26,27);2*1H3,(H,2,3,4);2*1H2.
What are the key properties of 6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate?
6-N-cyclopropyl-2-N-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate has a molecular weight of 585.67 g/mol, XLogP of 1.46, 5 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-(4-cyclopropylquinolin-6-yl)-7H-purine-2,6-diamine;methanesulfonic acid;dihydrate is sourced from PubChem (CID 162333735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).