2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid

C20H18N6O2 — CID 123876845

IUPAC2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(N=C4CCCCC4C(=O)O)ncc3C#N)c2c1
InChIInChI=1S/C20H18N6O2/c1-11-6-14-15(10-23-18(14)22-8-11)17-12(7-21)9-24-20(26-17)25-16-5-3-2-4-13(16)19(27)28/h6,8-10,13H,2-5H2,1H3,(H,22,23)(H,27,28)
InChIKeyQJZOEQHVPZQKDS-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.55
Rot. Bonds3

About 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid

2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid (PubChem CID 123876845) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid
PubChem CID123876845
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(N=C4CCCCC4C(=O)O)ncc3C#N)c2c1
InChIInChI=1S/C20H18N6O2/c1-11-6-14-15(10-23-18(14)22-8-11)17-12(7-21)9-24-20(26-17)25-16-5-3-2-4-13(16)19(27)28/h6,8-10,13H,2-5H2,1H3,(H,22,23)(H,27,28)
InChIKeyQJZOEQHVPZQKDS-UHFFFAOYSA-N
XLogP3.55
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid?
The IUPAC name of 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid (CID 123876845) is 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid is Cc1cnc2[nH]cc(-c3nc(N=C4CCCCC4C(=O)O)ncc3C#N)c2c1.
What is the InChIKey of 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid?
The InChIKey is QJZOEQHVPZQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-11-6-14-15(10-23-18(14)22-8-11)17-12(7-21)9-24-20(26-17)25-16-5-3-2-4-13(16)19(27)28/h6,8-10,13H,2-5H2,1H3,(H,22,23)(H,27,28).
What are the key properties of 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid?
2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid is sourced from PubChem (CID 123876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).