5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid

C19H14ClN5O2 — CID 58513553

IUPAC5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
SMILESCc1nc(N)nc(-c2ccc(Cl)c(C(=O)O)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H14ClN5O2/c1-10-13(5-2-11-3-7-16(21)23-9-11)17(25-19(22)24-10)12-4-6-15(20)14(8-12)18(26)27/h3-4,6-9H,1H3,(H2,21,23)(H,26,27)(H2,22,24,25)
InChIKeyZDQKGKHAUAUIPS-UHFFFAOYSA-N
MW379.81 g/mol
LogP2.76
Rot. Bonds2

About 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid (PubChem CID 58513553) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
PubChem CID58513553
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
SMILESCc1nc(N)nc(-c2ccc(Cl)c(C(=O)O)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H14ClN5O2/c1-10-13(5-2-11-3-7-16(21)23-9-11)17(25-19(22)24-10)12-4-6-15(20)14(8-12)18(26)27/h3-4,6-9H,1H3,(H2,21,23)(H,26,27)(H2,22,24,25)
InChIKeyZDQKGKHAUAUIPS-UHFFFAOYSA-N
XLogP2.76
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 121486584
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide
CID 58072904
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
CID 58513325
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 58235229
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one
CID 58072702
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
CID 58235286
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 58513551

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid (CID 58513553) is 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid is Cc1nc(N)nc(-c2ccc(Cl)c(C(=O)O)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid?
The InChIKey is ZDQKGKHAUAUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c1-10-13(5-2-11-3-7-16(21)23-9-11)17(25-19(22)24-10)12-4-6-15(20)14(8-12)18(26)27/h3-4,6-9H,1H3,(H2,21,23)(H,26,27)(H2,22,24,25).
What are the key properties of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid?
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid has a molecular weight of 379.81 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 58513553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).