3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

C22H20N4O2 — CID 171513448

IUPAC3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1cccc(CN(C)c2ncnc3[nH]c(-c4cccc(C(=O)O)c4)cc23)c1
InChIInChI=1S/C22H20N4O2/c1-14-5-3-6-15(9-14)12-26(2)21-18-11-19(25-20(18)23-13-24-21)16-7-4-8-17(10-16)22(27)28/h3-11,13H,12H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyOGRZTQUEBSXDJP-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.27
Rot. Bonds5

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

3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 171513448) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID171513448
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1cccc(CN(C)c2ncnc3[nH]c(-c4cccc(C(=O)O)c4)cc23)c1
InChIInChI=1S/C22H20N4O2/c1-14-5-3-6-15(9-14)12-26(2)21-18-11-19(25-20(18)23-13-24-21)16-7-4-8-17(10-16)22(27)28/h3-11,13H,12H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyOGRZTQUEBSXDJP-UHFFFAOYSA-N
XLogP4.27
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (CID 171513448) is 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccc(C(=O)O)c4)cc23)c1.
What is the InChIKey of 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is OGRZTQUEBSXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-5-3-6-15(9-14)12-26(2)21-18-11-19(25-20(18)23-13-24-21)16-7-4-8-17(10-16)22(27)28/h3-11,13H,12H2,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 372.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 171513448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).