6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C27H21Cl2F2N7 — CID 42667976

IUPAC6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C27H21Cl2F2N7/c28-21-9-8-19(15-22(21)29)36-10-12-37(13-11-36)27-33-24(16-4-6-17(30)7-5-16)23-25(32)38(35-26(23)34-27)20-3-1-2-18(31)14-20/h1-9,14-15H,10-13,32H2
InChIKeyQEABFYWMOTYFPG-UHFFFAOYSA-N
MW552.42 g/mol
LogP5.98
Rot. Bonds4

About 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667976) has the molecular formula C27H21Cl2F2N7 and a molecular weight of 552.42 g/mol. Its IUPAC name is 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667976
Molecular FormulaC27H21Cl2F2N7
Molecular Weight552.42 g/mol
Exact Mass551.12
IUPAC Name6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C27H21Cl2F2N7/c28-21-9-8-19(15-22(21)29)36-10-12-37(13-11-36)27-33-24(16-4-6-17(30)7-5-16)23-25(32)38(35-26(23)34-27)20-3-1-2-18(31)14-20/h1-9,14-15H,10-13,32H2
InChIKeyQEABFYWMOTYFPG-UHFFFAOYSA-N
XLogP5.98
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.42
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807963
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808028
6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807984
2,4-bis(4-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667944
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
4-(3-fluorophenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668916
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808216
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667913
2-(2-chlorophenyl)-4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667891
4-(3-fluorophenyl)-2-(3-methylphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668905
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667941

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42667976) is 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccc(F)cc3)nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc2nn1-c1cccc(F)c1.
What is the InChIKey of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is QEABFYWMOTYFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F2N7/c28-21-9-8-19(15-22(21)29)36-10-12-37(13-11-36)27-33-24(16-4-6-17(30)7-5-16)23-25(32)38(35-26(23)34-27)20-3-1-2-18(31)14-20/h1-9,14-15H,10-13,32H2.
What are the key properties of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 552.42 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).