4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C24H26ClN7O — CID 42668636

IUPAC4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(NCCN4CCCC4)nc(-c4cccc(Cl)c4)c3c2N)cc1
InChIInChI=1S/C24H26ClN7O/c1-33-19-9-7-18(8-10-19)32-22(26)20-21(16-5-4-6-17(25)15-16)28-24(29-23(20)30-32)27-11-14-31-12-2-3-13-31/h4-10,15H,2-3,11-14,26H2,1H3,(H,27,29,30)
InChIKeyZTPZQENYCLOLRQ-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.23
Rot. Bonds7

About 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668636) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668636
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(NCCN4CCCC4)nc(-c4cccc(Cl)c4)c3c2N)cc1
InChIInChI=1S/C24H26ClN7O/c1-33-19-9-7-18(8-10-19)32-22(26)20-21(16-5-4-6-17(25)15-16)28-24(29-23(20)30-32)27-11-14-31-12-2-3-13-31/h4-10,15H,2-3,11-14,26H2,1H3,(H,27,29,30)
InChIKeyZTPZQENYCLOLRQ-UHFFFAOYSA-N
XLogP4.23
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668636) is 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-n2nc3nc(NCCN4CCCC4)nc(-c4cccc(Cl)c4)c3c2N)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is ZTPZQENYCLOLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-33-19-9-7-18(8-10-19)32-22(26)20-21(16-5-4-6-17(25)15-16)28-24(29-23(20)30-32)27-11-14-31-12-2-3-13-31/h4-10,15H,2-3,11-14,26H2,1H3,(H,27,29,30).
What are the key properties of 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 463.97 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).