1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C25H26F4N8O3S — CID 21098018

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCCNS(C)(=O)=O)nc21
InChIInChI=1S/C25H26F4N8O3S/c1-37-22-18(14-31-23(35-22)30-11-3-4-12-32-41(2,39)40)21(36-37)15-5-8-17(9-6-15)33-24(38)34-20-13-16(25(27,28)29)7-10-19(20)26/h5-10,13-14,32H,3-4,11-12H2,1-2H3,(H,30,31,35)(H2,33,34,38)
InChIKeyJISGAJWKDFNASW-UHFFFAOYSA-N
MW594.60 g/mol
LogP4.57
Rot. Bonds10

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 21098018) has the molecular formula C25H26F4N8O3S and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID21098018
Molecular FormulaC25H26F4N8O3S
Molecular Weight594.60 g/mol
Exact Mass594.18
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCCNS(C)(=O)=O)nc21
InChIInChI=1S/C25H26F4N8O3S/c1-37-22-18(14-31-23(35-22)30-11-3-4-12-32-41(2,39)40)21(36-37)15-5-8-17(9-6-15)33-24(38)34-20-13-16(25(27,28)29)7-10-19(20)26/h5-10,13-14,32H,3-4,11-12H2,1-2H3,(H,30,31,35)(H2,33,34,38)
InChIKeyJISGAJWKDFNASW-UHFFFAOYSA-N
XLogP4.57
TPSA142.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.60
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea 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 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 21098018) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCCNS(C)(=O)=O)nc21.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is JISGAJWKDFNASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8O3S/c1-37-22-18(14-31-23(35-22)30-11-3-4-12-32-41(2,39)40)21(36-37)15-5-8-17(9-6-15)33-24(38)34-20-13-16(25(27,28)29)7-10-19(20)26/h5-10,13-14,32H,3-4,11-12H2,1-2H3,(H,30,31,35)(H2,33,34,38).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 594.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 21098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).