N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C18H14ClN5O — CID 5327841

IUPACN-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C18H14ClN5O/c1-25-14-7-5-11(6-8-14)16-15-17(20-10-21-18(15)24-23-16)22-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyCNEAVADKWYPXBR-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.43
Rot. Bonds4

About N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 5327841) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID5327841
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC NameN-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C18H14ClN5O/c1-25-14-7-5-11(6-8-14)16-15-17(20-10-21-18(15)24-23-16)22-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyCNEAVADKWYPXBR-UHFFFAOYSA-N
XLogP4.43
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 5327841) is N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CNEAVADKWYPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-25-14-7-5-11(6-8-14)16-15-17(20-10-21-18(15)24-23-16)22-13-4-2-3-12(19)9-13/h2-10H,1H3,(H2,20,21,22,23,24).
What are the key properties of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 351.80 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 5327841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).