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

C24H24F4N8O3S — CID 10144876

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCNS(C)(=O)=O)nc21
InChIInChI=1S/C24H24F4N8O3S/c1-36-21-17(13-30-22(34-21)29-10-3-11-31-40(2,38)39)20(35-36)14-4-7-16(8-5-14)32-23(37)33-19-12-15(24(26,27)28)6-9-18(19)25/h4-9,12-13,31H,3,10-11H2,1-2H3,(H,29,30,34)(H2,32,33,37)
InChIKeyQJZAYIILPVIUJV-UHFFFAOYSA-N
MW580.57 g/mol
LogP4.18
Rot. Bonds9

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10144876) has the molecular formula C24H24F4N8O3S and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID10144876
Molecular FormulaC24H24F4N8O3S
Molecular Weight580.57 g/mol
Exact Mass580.16
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCNS(C)(=O)=O)nc21
InChIInChI=1S/C24H24F4N8O3S/c1-36-21-17(13-30-22(34-21)29-10-3-11-31-40(2,38)39)20(35-36)14-4-7-16(8-5-14)32-23(37)33-19-12-15(24(26,27)28)6-9-18(19)25/h4-9,12-13,31H,3,10-11H2,1-2H3,(H,29,30,34)(H2,32,33,37)
InChIKeyQJZAYIILPVIUJV-UHFFFAOYSA-N
XLogP4.18
TPSA142.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10144876) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-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-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCCNS(C)(=O)=O)nc21.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is QJZAYIILPVIUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N8O3S/c1-36-21-17(13-30-22(34-21)29-10-3-11-31-40(2,38)39)20(35-36)14-4-7-16(8-5-14)32-23(37)33-19-12-15(24(26,27)28)6-9-18(19)25/h4-9,12-13,31H,3,10-11H2,1-2H3,(H,29,30,34)(H2,32,33,37).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 580.57 g/mol, XLogP of 4.18, 9 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-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10144876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).