6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H22ClN5O — CID 166650677

IUPAC6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1ccc(Cn2ncc3c(NCc4ccc(OC)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C22H22ClN5O/c1-3-15-4-6-17(7-5-15)14-28-21-19(13-25-28)20(26-22(23)27-21)24-12-16-8-10-18(29-2)11-9-16/h4-11,13H,3,12,14H2,1-2H3,(H,24,26,27)
InChIKeyVDOMRSLOCZPVRU-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.71
Rot. Bonds7

About 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 166650677) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID166650677
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1ccc(Cn2ncc3c(NCc4ccc(OC)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C22H22ClN5O/c1-3-15-4-6-17(7-5-15)14-28-21-19(13-25-28)20(26-22(23)27-21)24-12-16-8-10-18(29-2)11-9-16/h4-11,13H,3,12,14H2,1-2H3,(H,24,26,27)
InChIKeyVDOMRSLOCZPVRU-UHFFFAOYSA-N
XLogP4.71
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 166650677) is 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCc1ccc(Cn2ncc3c(NCc4ccc(OC)cc4)nc(Cl)nc32)cc1.
What is the InChIKey of 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VDOMRSLOCZPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-3-15-4-6-17(7-5-15)14-28-21-19(13-25-28)20(26-22(23)27-21)24-12-16-8-10-18(29-2)11-9-16/h4-11,13H,3,12,14H2,1-2H3,(H,24,26,27).
What are the key properties of 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 407.91 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166650677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).