5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine

C23H22F2N6S — CID 144886527

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine
SMILESC=C(Nc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1F)C(C)SC
InChIInChI=1S/C23H22F2N6S/c1-14(15(2)32-3)28-22-18(25)12-27-23(29-22)20-11-21(19-9-6-10-26-19)31(30-20)13-16-7-4-5-8-17(16)24/h4-9,11-12,15H,1,10,13H2,2-3H3,(H,27,28,29)
InChIKeyHFFWGLDULINKPW-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.70
Rot. Bonds8

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine (PubChem CID 144886527) has the molecular formula C23H22F2N6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine
PubChem CID144886527
Molecular FormulaC23H22F2N6S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine
SMILESC=C(Nc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1F)C(C)SC
InChIInChI=1S/C23H22F2N6S/c1-14(15(2)32-3)28-22-18(25)12-27-23(29-22)20-11-21(19-9-6-10-26-19)31(30-20)13-16-7-4-5-8-17(16)24/h4-9,11-12,15H,1,10,13H2,2-3H3,(H,27,28,29)
InChIKeyHFFWGLDULINKPW-UHFFFAOYSA-N
XLogP4.70
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine (CID 144886527) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine is C=C(Nc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1F)C(C)SC.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine?
The InChIKey is HFFWGLDULINKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6S/c1-14(15(2)32-3)28-22-18(25)12-27-23(29-22)20-11-21(19-9-6-10-26-19)31(30-20)13-16-7-4-5-8-17(16)24/h4-9,11-12,15H,1,10,13H2,2-3H3,(H,27,28,29).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine has a molecular weight of 452.53 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 144886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).