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

C26H27N5O3S — CID 58073091

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H27N5O3S/c1-4-23-22(8-5-18-6-10-24(27)28-14-18)25(30-16-29-23)19-7-9-21(17(2)13-19)26(32)31(3)20-11-12-35(33,34)15-20/h6-7,9-10,13-14,16,20H,4,11-12,15H2,1-3H3,(H2,27,28)
InChIKeyBPKWXBSQPKUOLV-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.65
Rot. Bonds4

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

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide (PubChem CID 58073091) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
PubChem CID58073091
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H27N5O3S/c1-4-23-22(8-5-18-6-10-24(27)28-14-18)25(30-16-29-23)19-7-9-21(17(2)13-19)26(32)31(3)20-11-12-35(33,34)15-20/h6-7,9-10,13-14,16,20H,4,11-12,15H2,1-3H3,(H2,27,28)
InChIKeyBPKWXBSQPKUOLV-UHFFFAOYSA-N
XLogP2.65
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)-N,2-dimethylbenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide (CID 58073091) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(C)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)-N,2-dimethylbenzamide?
The InChIKey is BPKWXBSQPKUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-4-23-22(8-5-18-6-10-24(27)28-14-18)25(30-16-29-23)19-7-9-21(17(2)13-19)26(32)31(3)20-11-12-35(33,34)15-20/h6-7,9-10,13-14,16,20H,4,11-12,15H2,1-3H3,(H2,27,28).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 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)-N,2-dimethylbenzamide is sourced from PubChem (CID 58073091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).