3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline

C25H22F2N6S — CID 174000583

IUPAC3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline
SMILESCn1cc(-c2cnc(C(=CN)c3cc(NSC4CC4)cc(-c4ccc(F)cc4F)c3)nc2)cn1
InChIInChI=1S/C25H22F2N6S/c1-33-14-18(13-31-33)17-11-29-25(30-12-17)23(10-28)16-6-15(22-5-2-19(26)9-24(22)27)7-20(8-16)32-34-21-3-4-21/h2,5-14,21,32H,3-4,28H2,1H3
InChIKeyJOCUDWKNJASCQU-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.39
Rot. Bonds7

About 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline

3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline (PubChem CID 174000583) has the molecular formula C25H22F2N6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline.

Molecular Properties

Compound Name3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline
PubChem CID174000583
Molecular FormulaC25H22F2N6S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline
SMILESCn1cc(-c2cnc(C(=CN)c3cc(NSC4CC4)cc(-c4ccc(F)cc4F)c3)nc2)cn1
InChIInChI=1S/C25H22F2N6S/c1-33-14-18(13-31-33)17-11-29-25(30-12-17)23(10-28)16-6-15(22-5-2-19(26)9-24(22)27)7-20(8-16)32-34-21-3-4-21/h2,5-14,21,32H,3-4,28H2,1H3
InChIKeyJOCUDWKNJASCQU-UHFFFAOYSA-N
XLogP5.39
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-N-propan-2-ylaniline
CID 155403295
[3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium
CID 174000547
2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 139580522
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
N-[3-(3,5-difluoro-2-pyridinyl)-5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]phenyl]cyclopropanesulfonamide
CID 155403297
N-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-4-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 171682635
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 172630069
N-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 9209583
1-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine
CID 121339192
3-fluoro-5-(1-methylpyrazol-4-yl)phenol
CID 83130417
N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 54980296

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline?
The IUPAC name of 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline (CID 174000583) is 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline.
What is the SMILES notation for 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline?
The canonical SMILES for 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline is Cn1cc(-c2cnc(C(=CN)c3cc(NSC4CC4)cc(-c4ccc(F)cc4F)c3)nc2)cn1.
What is the InChIKey of 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline?
The InChIKey is JOCUDWKNJASCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6S/c1-33-14-18(13-31-33)17-11-29-25(30-12-17)23(10-28)16-6-15(22-5-2-19(26)9-24(22)27)7-20(8-16)32-34-21-3-4-21/h2,5-14,21,32H,3-4,28H2,1H3.
What are the key properties of 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline?
3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline has a molecular weight of 476.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]ethenyl]-N-cyclopropylsulfanyl-5-(2,4-difluorophenyl)aniline is sourced from PubChem (CID 174000583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).