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

C22H20ClN5O — CID 58072575

IUPAC5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H20ClN5O/c1-4-19-16(8-5-14-6-10-20(24)25-12-14)21(27-13-26-19)15-7-9-18(23)17(11-15)22(29)28(2)3/h6-7,9-13H,4H2,1-3H3,(H2,24,25)
InChIKeyNPTFEADUVUEUJI-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.44
Rot. Bonds3

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

5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 58072575) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide
PubChem CID58072575
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H20ClN5O/c1-4-19-16(8-5-14-6-10-20(24)25-12-14)21(27-13-26-19)15-7-9-18(23)17(11-15)22(29)28(2)3/h6-7,9-13H,4H2,1-3H3,(H2,24,25)
InChIKeyNPTFEADUVUEUJI-UHFFFAOYSA-N
XLogP3.44
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide (CID 58072575) is 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide is CCc1ncnc(-c2ccc(Cl)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is NPTFEADUVUEUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-4-19-16(8-5-14-6-10-20(24)25-12-14)21(27-13-26-19)15-7-9-18(23)17(11-15)22(29)28(2)3/h6-7,9-13H,4H2,1-3H3,(H2,24,25).
What are the key properties of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide?
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 405.89 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 58072575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).