2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine

C23H36N8O2 — CID 172601409

IUPAC2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3c(OC)cc(CNCCCCN)cc3OC)nc12
InChIInChI=1S/C23H36N8O2/c1-4-5-10-27-22-21-18(28-23(25)29-22)15-31(30-21)14-17-19(32-2)11-16(12-20(17)33-3)13-26-9-7-6-8-24/h11-12,15,26H,4-10,13-14,24H2,1-3H3,(H3,25,27,28,29)
InChIKeyOEFHUCVPNLEARL-UHFFFAOYSA-N
MW456.60 g/mol
LogP2.51
Rot. Bonds14

About 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine

2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine (PubChem CID 172601409) has the molecular formula C23H36N8O2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
PubChem CID172601409
Molecular FormulaC23H36N8O2
Molecular Weight456.60 g/mol
Exact Mass456.30
IUPAC Name2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3c(OC)cc(CNCCCCN)cc3OC)nc12
InChIInChI=1S/C23H36N8O2/c1-4-5-10-27-22-21-18(28-23(25)29-22)15-31(30-21)14-17-19(32-2)11-16(12-20(17)33-3)13-26-9-7-6-8-24/h11-12,15,26H,4-10,13-14,24H2,1-3H3,(H3,25,27,28,29)
InChIKeyOEFHUCVPNLEARL-UHFFFAOYSA-N
XLogP2.51
TPSA138.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
2-[[6-(3-aminopropylamino)-3-methoxy-2-pyridinyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839114
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
7-N-butyl-2-[(4-methoxy-3-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839228
7-N-butyl-2-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839341
2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265278
(2S)-2-[[5-amino-2-[[4-[[2-aminoethyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839338
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
The IUPAC name of 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine (CID 172601409) is 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
The canonical SMILES for 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cn(Cc3c(OC)cc(CNCCCCN)cc3OC)nc12.
What is the InChIKey of 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
The InChIKey is OEFHUCVPNLEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O2/c1-4-5-10-27-22-21-18(28-23(25)29-22)15-31(30-21)14-17-19(32-2)11-16(12-20(17)33-3)13-26-9-7-6-8-24/h11-12,15,26H,4-10,13-14,24H2,1-3H3,(H3,25,27,28,29).
What are the key properties of 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine has a molecular weight of 456.60 g/mol, XLogP of 2.51, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 172601409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).