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

C21H31N7O2 — CID 168839333

IUPAC2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3c(OC)cc(C[C@H](C)N)cc3OC)nc12
InChIInChI=1S/C21H31N7O2/c1-5-6-7-24-20-19-16(25-21(23)26-20)12-28(27-19)11-15-17(29-3)9-14(8-13(2)22)10-18(15)30-4/h9-10,12-13H,5-8,11,22H2,1-4H3,(H3,23,24,25,26)/t13-/m0/s1
InChIKeyFDEDEDFPTPDWRN-ZDUSSCGKSA-N
MW413.53 g/mol
LogP2.58
Rot. Bonds10

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

2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine (PubChem CID 168839333) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
PubChem CID168839333
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3c(OC)cc(C[C@H](C)N)cc3OC)nc12
InChIInChI=1S/C21H31N7O2/c1-5-6-7-24-20-19-16(25-21(23)26-20)12-28(27-19)11-15-17(29-3)9-14(8-13(2)22)10-18(15)30-4/h9-10,12-13H,5-8,11,22H2,1-4H3,(H3,23,24,25,26)/t13-/m0/s1
InChIKeyFDEDEDFPTPDWRN-ZDUSSCGKSA-N
XLogP2.58
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
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-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
7-N-butyl-2-[(4-methoxy-3-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839228
2-[(2,6-dimethoxyphenyl)methyl]-7-N-pentan-2-ylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839301
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
2-[[6-(3-aminopropylamino)-3-methoxy-2-pyridinyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839114
1-[[5-amino-2-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]propan-2-ol
CID 168839053
(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839115
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-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
The IUPAC name of 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine (CID 168839333) is 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
The canonical SMILES for 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cn(Cc3c(OC)cc(C[C@H](C)N)cc3OC)nc12.
What is the InChIKey of 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
The InChIKey is FDEDEDFPTPDWRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-5-6-7-24-20-19-16(25-21(23)26-20)12-28(27-19)11-15-17(29-3)9-14(8-13(2)22)10-18(15)30-4/h9-10,12-13H,5-8,11,22H2,1-4H3,(H3,23,24,25,26)/t13-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine?
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine has a molecular weight of 413.53 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 168839333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).