4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide

C24H25N5O3S — CID 71232968

IUPAC4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C#Cc3c(C)ncnc3N3CCOCC3)cnc2C)cc1
InChIInChI=1S/C24H25N5O3S/c1-17-4-7-21(8-5-17)33(30,31)28-23-14-20(15-25-19(23)3)6-9-22-18(2)26-16-27-24(22)29-10-12-32-13-11-29/h4-5,7-8,14-16,28H,10-13H2,1-3H3
InChIKeyCQOMQZHRVUUVNN-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.83
Rot. Bonds4

About 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide

4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide (PubChem CID 71232968) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
PubChem CID71232968
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C#Cc3c(C)ncnc3N3CCOCC3)cnc2C)cc1
InChIInChI=1S/C24H25N5O3S/c1-17-4-7-21(8-5-17)33(30,31)28-23-14-20(15-25-19(23)3)6-9-22-18(2)26-16-27-24(22)29-10-12-32-13-11-29/h4-5,7-8,14-16,28H,10-13H2,1-3H3
InChIKeyCQOMQZHRVUUVNN-UHFFFAOYSA-N
XLogP2.83
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.83
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-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide (CID 71232968) is 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C#Cc3c(C)ncnc3N3CCOCC3)cnc2C)cc1.
What is the InChIKey of 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is CQOMQZHRVUUVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-17-4-7-21(8-5-17)33(30,31)28-23-14-20(15-25-19(23)3)6-9-22-18(2)26-16-27-24(22)29-10-12-32-13-11-29/h4-5,7-8,14-16,28H,10-13H2,1-3H3.
What are the key properties of 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide?
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 71232968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).