3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid

C19H20N4O2 — CID 23646627

IUPAC3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)
InChIKeyDWOLUZVOAOPIIX-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.38
Rot. Bonds4

About 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid

3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid (PubChem CID 23646627) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid
PubChem CID23646627
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)
InChIKeyDWOLUZVOAOPIIX-UHFFFAOYSA-N
XLogP4.38
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid (CID 23646627) is 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1.
What is the InChIKey of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The InChIKey is DWOLUZVOAOPIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22).
What are the key properties of 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid has a molecular weight of 336.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 23646627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).