1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one

C25H35N7O4 — CID 167297546

IUPAC1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(O)c(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H35N7O4/c1-4-20(33)31-12-10-30(11-13-31)8-6-5-7-9-32-25-21(24(26)27-16-28-25)22(29-32)17-14-18(35-2)23(34)19(15-17)36-3/h14-16,34H,4-13H2,1-3H3,(H2,26,27,28)
InChIKeyLFUPBWBAYXSRSQ-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.52
Rot. Bonds10

About 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one

1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one (PubChem CID 167297546) has the molecular formula C25H35N7O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
PubChem CID167297546
Molecular FormulaC25H35N7O4
Molecular Weight497.60 g/mol
Exact Mass497.28
IUPAC Name1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(O)c(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H35N7O4/c1-4-20(33)31-12-10-30(11-13-31)8-6-5-7-9-32-25-21(24(26)27-16-28-25)22(29-32)17-14-18(35-2)23(34)19(15-17)36-3/h14-16,34H,4-13H2,1-3H3,(H2,26,27,28)
InChIKeyLFUPBWBAYXSRSQ-UHFFFAOYSA-N
XLogP2.52
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547
3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167125645
1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627588
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 127051112
4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 91065816
3-(4-ethoxy-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166787512
3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269199
2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
CID 135334476
3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 166824392
3-(1-butyl-4-methoxypyrazolo[5,4-d]pyrimidin-3-yl)phenol
CID 162353028

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one (CID 167297546) is 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)c(O)c(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
The InChIKey is LFUPBWBAYXSRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4/c1-4-20(33)31-12-10-30(11-13-31)8-6-5-7-9-32-25-21(24(26)27-16-28-25)22(29-32)17-14-18(35-2)23(34)19(15-17)36-3/h14-16,34H,4-13H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one has a molecular weight of 497.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167297546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).