N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H23ClFN7 — CID 69242148

IUPACN-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-n3ncc4c(Nc5ccc(F)cc5Cl)ncnc43)cc2)C1
InChIInChI=1S/C23H23ClFN7/c1-30(2)18-9-10-31(13-18)16-4-6-17(7-5-16)32-23-19(12-28-32)22(26-14-27-23)29-21-8-3-15(25)11-20(21)24/h3-8,11-12,14,18H,9-10,13H2,1-2H3,(H,26,27,29)
InChIKeyRZBHKDAWWCLQPS-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.49
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69242148) has the molecular formula C23H23ClFN7 and a molecular weight of 451.94 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69242148
Molecular FormulaC23H23ClFN7
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-n3ncc4c(Nc5ccc(F)cc5Cl)ncnc43)cc2)C1
InChIInChI=1S/C23H23ClFN7/c1-30(2)18-9-10-31(13-18)16-4-6-17(7-5-16)32-23-19(12-28-32)22(26-14-27-23)29-21-8-3-15(25)11-20(21)24/h3-8,11-12,14,18H,9-10,13H2,1-2H3,(H,26,27,29)
InChIKeyRZBHKDAWWCLQPS-UHFFFAOYSA-N
XLogP4.49
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-fluorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50765472
1-(4-chlorophenyl)-N-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 5092933
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017519
6-chloro-N-(2-chloro-4-fluorophenyl)-5-methylpyrimidin-4-amine
CID 63736084
1-(4-chlorophenyl)-N-(2,4,6-trimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4082477
1-(3,4-dimethylphenyl)-N-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017608
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
N-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 993401
3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 58270364
1-(3-fluorophenyl)-N-(2-methoxy-5-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434966
N-(3-chloro-4-methylphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531059
1-(3-fluorophenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434963

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 69242148) is N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN(C)C1CCN(c2ccc(-n3ncc4c(Nc5ccc(F)cc5Cl)ncnc43)cc2)C1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RZBHKDAWWCLQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7/c1-30(2)18-9-10-31(13-18)16-4-6-17(7-5-16)32-23-19(12-28-32)22(26-14-27-23)29-21-8-3-15(25)11-20(21)24/h3-8,11-12,14,18H,9-10,13H2,1-2H3,(H,26,27,29).
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 451.94 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69242148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).