[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C24H22ClN5O2S — CID 58072628

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCS(=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H22ClN5O2S/c1-2-21-19(6-3-16-4-8-22(26)27-14-16)23(29-15-28-21)17-5-7-18(20(25)13-17)24(31)30-9-11-33(32)12-10-30/h4-5,7-8,13-15H,2,9-12H2,1H3,(H2,26,27)
InChIKeyWFKMYKMRKJBXKM-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.94
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58072628) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID58072628
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCS(=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H22ClN5O2S/c1-2-21-19(6-3-16-4-8-22(26)27-14-16)23(29-15-28-21)17-5-7-18(20(25)13-17)24(31)30-9-11-33(32)12-10-30/h4-5,7-8,13-15H,2,9-12H2,1H3,(H2,26,27)
InChIKeyWFKMYKMRKJBXKM-UHFFFAOYSA-N
XLogP2.94
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 58072628) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCS(=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is WFKMYKMRKJBXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-2-21-19(6-3-16-4-8-22(26)27-14-16)23(29-15-28-21)17-5-7-18(20(25)13-17)24(31)30-9-11-33(32)12-10-30/h4-5,7-8,13-15H,2,9-12H2,1H3,(H2,26,27).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 479.99 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58072628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).