2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine

C19H26N7O2PS — CID 21059575

IUPAC2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine
SMILESCCn1cnc2c(Nc3ccc(P(O)(O)=S)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C19H26N7O2PS/c1-2-26-11-21-16-17(22-13-7-9-15(10-8-13)29(27,28)30)24-19(25-18(16)26)23-14-5-3-12(20)4-6-14/h7-12,14H,2-6,20H2,1H3,(H2,27,28,30)(H2,22,23,24,25)
InChIKeyKDQSMWOLRHVZDK-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.19
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine (PubChem CID 21059575) has the molecular formula C19H26N7O2PS and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine
PubChem CID21059575
Molecular FormulaC19H26N7O2PS
Molecular Weight447.51 g/mol
Exact Mass447.16
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine
SMILESCCn1cnc2c(Nc3ccc(P(O)(O)=S)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C19H26N7O2PS/c1-2-26-11-21-16-17(22-13-7-9-15(10-8-13)29(27,28)30)24-19(25-18(16)26)23-14-5-3-12(20)4-6-14/h7-12,14H,2-6,20H2,1H3,(H2,27,28,30)(H2,22,23,24,25)
InChIKeyKDQSMWOLRHVZDK-UHFFFAOYSA-N
XLogP2.19
TPSA134.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-[(4-aminocyclohexyl)amino]-9-ethylpurin-6-yl]amino]phenyl]-N-butylmethanesulfonamide
CID 91583679
N,N-dibutyl-4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]benzenesulfonamide
CID 23504675
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 23504730
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 91474627
2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
CID 90936001
5-N-(4-aminocyclohexyl)-3-ethyl-7-N-phenyltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645648
4-[[9-ethyl-6-[4-(4-phenylpiperazin-1-yl)sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
CID 23504684
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
CID 23504708
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
N-[4-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]-2-methylphenyl]benzenesulfonamide
CID 23504668
7-N-(4-amino-3-chlorophenyl)-5-N-(4-aminocyclohexyl)-3-ethyltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645723

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine (CID 21059575) is 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine is CCn1cnc2c(Nc3ccc(P(O)(O)=S)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine?
The InChIKey is KDQSMWOLRHVZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N7O2PS/c1-2-26-11-21-16-17(22-13-7-9-15(10-8-13)29(27,28)30)24-19(25-18(16)26)23-14-5-3-12(20)4-6-14/h7-12,14H,2-6,20H2,1H3,(H2,27,28,30)(H2,22,23,24,25).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine has a molecular weight of 447.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-(4-dihydroxyphosphinothioylphenyl)-9-ethylpurine-2,6-diamine is sourced from PubChem (CID 21059575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).