2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide

C21H26ClN7O2S — CID 155735661

IUPAC2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2nc[nH]c12.CNC(=O)C1CCC(NO)C1
InChIInChI=1S/C14H12ClN5S.C7H14N2O2/c1-2-7-16-13-12-14(18-8-17-12)20-11(19-13)6-4-9-3-5-10(15)21-9;1-8-7(10)5-2-3-6(4-5)9-11/h3,5,8H,2,7H2,1H3,(H2,16,17,18,19,20);5-6,9,11H,2-4H2,1H3,(H,8,10)
InChIKeyLMUNXHVDWOGUED-UHFFFAOYSA-N
MW476.01 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide

2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide (PubChem CID 155735661) has the molecular formula C21H26ClN7O2S and a molecular weight of 476.01 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide
PubChem CID155735661
Molecular FormulaC21H26ClN7O2S
Molecular Weight476.01 g/mol
Exact Mass475.16
IUPAC Name2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2nc[nH]c12.CNC(=O)C1CCC(NO)C1
InChIInChI=1S/C14H12ClN5S.C7H14N2O2/c1-2-7-16-13-12-14(18-8-17-12)20-11(19-13)6-4-9-3-5-10(15)21-9;1-8-7(10)5-2-3-6(4-5)9-11/h3,5,8H,2,7H2,1H3,(H2,16,17,18,19,20);5-6,9,11H,2-4H2,1H3,(H,8,10)
InChIKeyLMUNXHVDWOGUED-UHFFFAOYSA-N
XLogP3.17
TPSA127.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide
CID 155381000
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid
CID 155381021
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697631
3-[(2-chloro-7H-purin-6-yl)amino]-N-propylpropanamide
CID 113442663
6-N-propyl-7H-purine-2,6-diamine
CID 22916641
3-[[[2-(propylamino)-7H-purin-6-yl]amino]methyl]cyclobutan-1-ol
CID 114785534
6-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-N-propyl-7H-purine-2,6-diamine
CID 114785089
4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid
CID 155380721
[(1S,2R,3S,4R,5S)-2-[2-[(2-aminoacetyl)-methylamino]acetyl]oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-[(2-aminoacetyl)-methylamino]acetate
CID 155381098
6-N-[2-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623341

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide (CID 155735661) is 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide is CCCNc1nc(C#Cc2ccc(Cl)s2)nc2nc[nH]c12.CNC(=O)C1CCC(NO)C1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide?
The InChIKey is LMUNXHVDWOGUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S.C7H14N2O2/c1-2-7-16-13-12-14(18-8-17-12)20-11(19-13)6-4-9-3-5-10(15)21-9;1-8-7(10)5-2-3-6(4-5)9-11/h3,5,8H,2,7H2,1H3,(H2,16,17,18,19,20);5-6,9,11H,2-4H2,1H3,(H,8,10).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide?
2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide has a molecular weight of 476.01 g/mol, XLogP of 3.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)ethynyl]-N-propyl-7H-purin-6-amine;3-(hydroxyamino)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 155735661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).