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

C24H24ClN5O — CID 58072904

IUPAC5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)N(CC)CC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H24ClN5O/c1-4-21-18(10-7-16-8-12-22(26)27-14-16)23(29-15-28-21)17-9-11-20(25)19(13-17)24(31)30(5-2)6-3/h8-9,11-15H,4-6H2,1-3H3,(H2,26,27)
InChIKeyVPJRGJZYVMNCEV-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.22
Rot. Bonds5

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

5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide (PubChem CID 58072904) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide.

Molecular Properties

Compound Name5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide
PubChem CID58072904
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide
SMILESCCc1ncnc(-c2ccc(Cl)c(C(=O)N(CC)CC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H24ClN5O/c1-4-21-18(10-7-16-8-12-22(26)27-14-16)23(29-15-28-21)17-9-11-20(25)19(13-17)24(31)30(5-2)6-3/h8-9,11-15H,4-6H2,1-3H3,(H2,26,27)
InChIKeyVPJRGJZYVMNCEV-UHFFFAOYSA-N
XLogP4.22
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.22
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-diethylbenzamide?
The IUPAC name of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide (CID 58072904) is 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide.
What is the SMILES notation for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide?
The canonical SMILES for 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide is CCc1ncnc(-c2ccc(Cl)c(C(=O)N(CC)CC)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-diethylbenzamide?
The InChIKey is VPJRGJZYVMNCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-4-21-18(10-7-16-8-12-22(26)27-14-16)23(29-15-28-21)17-9-11-20(25)19(13-17)24(31)30(5-2)6-3/h8-9,11-15H,4-6H2,1-3H3,(H2,26,27).
What are the key properties of 5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide?
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide has a molecular weight of 433.94 g/mol, XLogP of 4.22, 5 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-diethylbenzamide is sourced from PubChem (CID 58072904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).