1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H22F2N6O2 — CID 118493993

IUPAC1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4cccc(F)c4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22F2N6O2/c1-2-21(35)33-10-4-7-18(13-33)34-26-22(25(29)30-14-31-26)23(32-34)19-9-8-16(12-20(19)28)24(36)15-5-3-6-17(27)11-15/h2-3,5-6,8-9,11-12,14,18H,1,4,7,10,13H2,(H2,29,30,31)
InChIKeyOOXOANBXOYMTTA-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.93
Rot. Bonds5

About 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118493993) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID118493993
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4cccc(F)c4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22F2N6O2/c1-2-21(35)33-10-4-7-18(13-33)34-26-22(25(29)30-14-31-26)23(32-34)19-9-8-16(12-20(19)28)24(36)15-5-3-6-17(27)11-15/h2-3,5-6,8-9,11-12,14,18H,1,4,7,10,13H2,(H2,29,30,31)
InChIKeyOOXOANBXOYMTTA-UHFFFAOYSA-N
XLogP3.93
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 118493993) is 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)c4cccc(F)c4)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OOXOANBXOYMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c1-2-21(35)33-10-4-7-18(13-33)34-26-22(25(29)30-14-31-26)23(32-34)19-9-8-16(12-20(19)28)24(36)15-5-3-6-17(27)11-15/h2-3,5-6,8-9,11-12,14,18H,1,4,7,10,13H2,(H2,29,30,31).
What are the key properties of 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 488.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118493993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).