2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

C24H37N7O2 — CID 177265278

IUPAC2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
SMILESCCCCNCc1ccc(Cn2cc3nc(N)nc(N(CCO)CCCC)c3n2)c(OC)c1
InChIInChI=1S/C24H37N7O2/c1-4-6-10-26-15-18-8-9-19(21(14-18)33-3)16-31-17-20-22(29-31)23(28-24(25)27-20)30(12-13-32)11-7-5-2/h8-9,14,17,26,32H,4-7,10-13,15-16H2,1-3H3,(H2,25,27)
InChIKeyAQWISOCVPBLBAB-UHFFFAOYSA-N
MW455.61 g/mol
LogP2.95
Rot. Bonds14

About 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (PubChem CID 177265278) has the molecular formula C24H37N7O2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.

Molecular Properties

Compound Name2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
PubChem CID177265278
Molecular FormulaC24H37N7O2
Molecular Weight455.61 g/mol
Exact Mass455.30
IUPAC Name2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
SMILESCCCCNCc1ccc(Cn2cc3nc(N)nc(N(CCO)CCCC)c3n2)c(OC)c1
InChIInChI=1S/C24H37N7O2/c1-4-6-10-26-15-18-8-9-19(21(14-18)33-3)16-31-17-20-22(29-31)23(28-24(25)27-20)30(12-13-32)11-7-5-2/h8-9,14,17,26,32H,4-7,10-13,15-16H2,1-3H3,(H2,25,27)
InChIKeyAQWISOCVPBLBAB-UHFFFAOYSA-N
XLogP2.95
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 52.95
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

3-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methylamino]cyclobutan-1-ol
CID 177265349
2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol
CID 177265240
2-[[5-amino-2-[[2-methoxy-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265496
2-[[5-amino-2-[[2-methoxy-4-(methylaminomethyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]propan-1-ol
CID 177317295
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265427
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265494
2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265272
1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
CID 168839235
7-N-butyl-2-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
The IUPAC name of 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (CID 177265278) is 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.
What is the SMILES notation for 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
The canonical SMILES for 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is CCCCNCc1ccc(Cn2cc3nc(N)nc(N(CCO)CCCC)c3n2)c(OC)c1.
What is the InChIKey of 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
The InChIKey is AQWISOCVPBLBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O2/c1-4-6-10-26-15-18-8-9-19(21(14-18)33-3)16-31-17-20-22(29-31)23(28-24(25)27-20)30(12-13-32)11-7-5-2/h8-9,14,17,26,32H,4-7,10-13,15-16H2,1-3H3,(H2,25,27).
What are the key properties of 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol has a molecular weight of 455.61 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is sourced from PubChem (CID 177265278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).