3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide

C26H24FN7O2 — CID 71455520

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24FN7O2/c1-2-21(35)33-12-4-7-20(14-33)34-25-22(24(28)29-15-30-25)23(32-34)16-5-3-6-17(13-16)26(36)31-19-10-8-18(27)9-11-19/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,31,36)(H2,28,29,30)/t20-/m1/s1
InChIKeyNRCOKUSETUKGNA-HXUWFJFHSA-N
MW485.52 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 71455520) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide
PubChem CID71455520
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24FN7O2/c1-2-21(35)33-12-4-7-20(14-33)34-25-22(24(28)29-15-30-25)23(32-34)16-5-3-6-17(13-16)26(36)31-19-10-8-18(27)9-11-19/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,31,36)(H2,28,29,30)/t20-/m1/s1
InChIKeyNRCOKUSETUKGNA-HXUWFJFHSA-N
XLogP3.82
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide (CID 71455520) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide?
The InChIKey is NRCOKUSETUKGNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-2-21(35)33-12-4-7-20(14-33)34-25-22(24(28)29-15-30-25)23(32-34)16-5-3-6-17(13-16)26(36)31-19-10-8-18(27)9-11-19/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,31,36)(H2,28,29,30)/t20-/m1/s1.
What are the key properties of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 485.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 71455520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).