4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide

C27H32FN9O3 — CID 121423012

IUPAC4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(CCCN(C)CCCC(=O)NO)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H32FN9O3/c1-17-6-11-20(28)21(15-17)33-27(39)32-19-9-7-18(8-10-19)24-23-25(29)30-16-31-26(23)37(34-24)14-4-13-36(2)12-3-5-22(38)35-40/h6-11,15-16,40H,3-5,12-14H2,1-2H3,(H,35,38)(H2,29,30,31)(H2,32,33,39)
InChIKeyLYPBZYVWGNJHCD-UHFFFAOYSA-N
MW549.61 g/mol
LogP3.77
Rot. Bonds11

About 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide

4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide (PubChem CID 121423012) has the molecular formula C27H32FN9O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide
PubChem CID121423012
Molecular FormulaC27H32FN9O3
Molecular Weight549.61 g/mol
Exact Mass549.26
IUPAC Name4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(CCCN(C)CCCC(=O)NO)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H32FN9O3/c1-17-6-11-20(28)21(15-17)33-27(39)32-19-9-7-18(8-10-19)24-23-25(29)30-16-31-26(23)37(34-24)14-4-13-36(2)12-3-5-22(38)35-40/h6-11,15-16,40H,3-5,12-14H2,1-2H3,(H,35,38)(H2,29,30,31)(H2,32,33,39)
InChIKeyLYPBZYVWGNJHCD-UHFFFAOYSA-N
XLogP3.77
TPSA163.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide?
The IUPAC name of 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide (CID 121423012) is 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide.
What is the SMILES notation for 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide?
The canonical SMILES for 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nn(CCCN(C)CCCC(=O)NO)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide?
The InChIKey is LYPBZYVWGNJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O3/c1-17-6-11-20(28)21(15-17)33-27(39)32-19-9-7-18(8-10-19)24-23-25(29)30-16-31-26(23)37(34-24)14-4-13-36(2)12-3-5-22(38)35-40/h6-11,15-16,40H,3-5,12-14H2,1-2H3,(H,35,38)(H2,29,30,31)(H2,32,33,39).
What are the key properties of 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide?
4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide has a molecular weight of 549.61 g/mol, XLogP of 3.77, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-hydroxybutanamide is sourced from PubChem (CID 121423012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).