3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid

C19H17ClN4O2 — CID 71677802

IUPAC3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid
SMILESC[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1
InChIInChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyNKUNTWSMUIPKSU-LLVKDONJSA-N
MW368.82 g/mol
LogP4.25
Rot. Bonds5

About 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid

3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid (PubChem CID 71677802) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid
PubChem CID71677802
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid
SMILESC[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1
InChIInChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyNKUNTWSMUIPKSU-LLVKDONJSA-N
XLogP4.25
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid with MolForge

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Related Compounds

3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid
CID 53320527
Bisanilinopyrimidine, 6s
CID 70702146
2-[2-[(4-Aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
CID 66937174
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]-4-methylbenzoic acid
CID 72191062
3-[2-Butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]benzoic acid
CID 9951184
US10273222, Example 19
CID 90406852
US10273222, Example 39
CID 90407084
US10273222, Example 31
CID 90407280
US10273222, Example 126
CID 90407323
US10273222, Example 78
CID 90407377
US10273222, Example 127
CID 90407438
US10273222, Example 29
CID 90407571

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid (CID 71677802) is 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid is C[C@@H](Nc1nc(-c2cc(C(=O)O)ccc2Cl)cnc1N)c1ccccc1.
What is the InChIKey of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
The InChIKey is NKUNTWSMUIPKSU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1.
What are the key properties of 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid?
3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid has a molecular weight of 368.82 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 71677802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).