4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide

C24H22FN5O3S — CID 58073034

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H22FN5O3S/c1-2-21-19(6-3-15-4-8-22(26)27-12-15)23(29-14-28-21)16-5-7-18(20(25)11-16)24(31)30-17-9-10-34(32,33)13-17/h4-5,7-8,11-12,14,17H,2,9-10,13H2,1H3,(H2,26,27)(H,30,31)
InChIKeyXUXFQNOITDLBBL-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.14
Rot. Bonds4

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide (PubChem CID 58073034) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
PubChem CID58073034
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H22FN5O3S/c1-2-21-19(6-3-15-4-8-22(26)27-12-15)23(29-14-28-21)16-5-7-18(20(25)11-16)24(31)30-17-9-10-34(32,33)13-17/h4-5,7-8,11-12,14,17H,2,9-10,13H2,1H3,(H2,26,27)(H,30,31)
InChIKeyXUXFQNOITDLBBL-UHFFFAOYSA-N
XLogP2.14
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526249
US10450297, Example 53
CID 57584626
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
N-(cyanomethyl)-4-(2-(4-thiomorpholinophenylamino)pyrimidin-4-yl)benzamide
CID 46882802
US10450297, Example 320
CID 25117124
US10450297, Example 322
CID 25117125
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
CID 53354150
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
CID 53354678
US10450297, Example 240
CID 57584466
US10450297, Example 235
CID 57584501
US10450297, Example 54
CID 57584538
US10450297, Example 266
CID 57584540

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide (CID 58073034) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide is CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The InChIKey is XUXFQNOITDLBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-2-21-19(6-3-15-4-8-22(26)27-12-15)23(29-14-28-21)16-5-7-18(20(25)11-16)24(31)30-17-9-10-34(32,33)13-17/h4-5,7-8,11-12,14,17H,2,9-10,13H2,1H3,(H2,26,27)(H,30,31).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide has a molecular weight of 479.54 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 58073034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).