4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

C21H18N4O2 — CID 59806249

IUPAC4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H18N4O2/c1-13(14-5-3-2-4-6-14)24-19-17-11-18(25-20(17)23-12-22-19)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyTXFHAZRNQGAISB-CYBMUJFWSA-N
MW358.40 g/mol
LogP4.50
Rot. Bonds5

About 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 59806249) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID59806249
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H18N4O2/c1-13(14-5-3-2-4-6-14)24-19-17-11-18(25-20(17)23-12-22-19)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyTXFHAZRNQGAISB-CYBMUJFWSA-N
XLogP4.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (CID 59806249) is 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1.
What is the InChIKey of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is TXFHAZRNQGAISB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13(14-5-3-2-4-6-14)24-19-17-11-18(25-20(17)23-12-22-19)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 358.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 59806249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).