4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H23ClFN7O — CID 42669370

IUPAC4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)c(Cl)c3)nc(NCCN3CCOCC3)nc2nn1-c1ccccc1
InChIInChI=1S/C23H23ClFN7O/c24-17-14-15(6-7-18(17)25)20-19-21(26)32(16-4-2-1-3-5-16)30-22(19)29-23(28-20)27-8-9-31-10-12-33-13-11-31/h1-7,14H,8-13,26H2,(H,27,29,30)
InChIKeyCEZGGNAHVUPBFI-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.60
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669370) has the molecular formula C23H23ClFN7O and a molecular weight of 467.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669370
Molecular FormulaC23H23ClFN7O
Molecular Weight467.94 g/mol
Exact Mass467.16
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)c(Cl)c3)nc(NCCN3CCOCC3)nc2nn1-c1ccccc1
InChIInChI=1S/C23H23ClFN7O/c24-17-14-15(6-7-18(17)25)20-19-21(26)32(16-4-2-1-3-5-16)30-22(19)29-23(28-20)27-8-9-31-10-12-33-13-11-31/h1-7,14H,8-13,26H2,(H,27,29,30)
InChIKeyCEZGGNAHVUPBFI-UHFFFAOYSA-N
XLogP3.60
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669370) is 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(F)c(Cl)c3)nc(NCCN3CCOCC3)nc2nn1-c1ccccc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is CEZGGNAHVUPBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O/c24-17-14-15(6-7-18(17)25)20-19-21(26)32(16-4-2-1-3-5-16)30-22(19)29-23(28-20)27-8-9-31-10-12-33-13-11-31/h1-7,14H,8-13,26H2,(H,27,29,30).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 467.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).