7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C25H36N8O2 — CID 156813378

IUPAC7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOC5)CC4)cc3OC)c12
InChIInChI=1S/C25H36N8O2/c1-3-4-8-27-24-23-20(30-25(26)31-24)14-29-33(23)15-21-22(34-2)12-18(13-28-21)17-5-9-32(10-6-17)19-7-11-35-16-19/h12-14,17,19H,3-11,15-16H2,1-2H3,(H3,26,27,30,31)
InChIKeyOQRGWUMCNYKLNY-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.04
Rot. Bonds9

About 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156813378) has the molecular formula C25H36N8O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID156813378
Molecular FormulaC25H36N8O2
Molecular Weight480.62 g/mol
Exact Mass480.30
IUPAC Name7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOC5)CC4)cc3OC)c12
InChIInChI=1S/C25H36N8O2/c1-3-4-8-27-24-23-20(30-25(26)31-24)14-29-33(23)15-21-22(34-2)12-18(13-28-21)17-5-9-32(10-6-17)19-7-11-35-16-19/h12-14,17,19H,3-11,15-16H2,1-2H3,(H3,26,27,30,31)
InChIKeyOQRGWUMCNYKLNY-UHFFFAOYSA-N
XLogP3.04
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156813378) is 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOC5)CC4)cc3OC)c12.
What is the InChIKey of 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is OQRGWUMCNYKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O2/c1-3-4-8-27-24-23-20(30-25(26)31-24)14-29-33(23)15-21-22(34-2)12-18(13-28-21)17-5-9-32(10-6-17)19-7-11-35-16-19/h12-14,17,19H,3-11,15-16H2,1-2H3,(H3,26,27,30,31).
What are the key properties of 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 480.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-butyl-1-[[3-methoxy-5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156813378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).