N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H25N5O2 — CID 143843854

IUPACN-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=Cc1cccc(-n2ncc3c(NCc4ccc(OCC)c(OCC)c4)ncnc32)c1
InChIInChI=1S/C24H25N5O2/c1-4-17-8-7-9-19(12-17)29-24-20(15-28-29)23(26-16-27-24)25-14-18-10-11-21(30-5-2)22(13-18)31-6-3/h4,7-13,15-16H,1,5-6,14H2,2-3H3,(H,25,26,27)
InChIKeySRVPULYDXVVYCA-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.87
Rot. Bonds9

About N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 143843854) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID143843854
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=Cc1cccc(-n2ncc3c(NCc4ccc(OCC)c(OCC)c4)ncnc32)c1
InChIInChI=1S/C24H25N5O2/c1-4-17-8-7-9-19(12-17)29-24-20(15-28-29)23(26-16-27-24)25-14-18-10-11-21(30-5-2)22(13-18)31-6-3/h4,7-13,15-16H,1,5-6,14H2,2-3H3,(H,25,26,27)
InChIKeySRVPULYDXVVYCA-UHFFFAOYSA-N
XLogP4.87
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 143843854) is N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is C=Cc1cccc(-n2ncc3c(NCc4ccc(OCC)c(OCC)c4)ncnc32)c1.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SRVPULYDXVVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-4-17-8-7-9-19(12-17)29-24-20(15-28-29)23(26-16-27-24)25-14-18-10-11-21(30-5-2)22(13-18)31-6-3/h4,7-13,15-16H,1,5-6,14H2,2-3H3,(H,25,26,27).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 415.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-1-(3-ethenylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 143843854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).