7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate

C21H22FN5O2 — CID 142463206

IUPAC7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate
SMILESCOC=O.Fc1cnc2[nH]cc(-c3ncc4ccn(C5CCCCC5)c4n3)c2c1
InChIInChI=1S/C19H18FN5.C2H4O2/c20-13-8-15-16(11-23-17(15)22-10-13)18-21-9-12-6-7-25(19(12)24-18)14-4-2-1-3-5-14;1-4-2-3/h6-11,14H,1-5H2,(H,22,23);2H,1H3
InChIKeyQIPJOLOFMMDKOI-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.41
Rot. Bonds3

About 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate

7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate (PubChem CID 142463206) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate.

Molecular Properties

Compound Name7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate
PubChem CID142463206
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate
SMILESCOC=O.Fc1cnc2[nH]cc(-c3ncc4ccn(C5CCCCC5)c4n3)c2c1
InChIInChI=1S/C19H18FN5.C2H4O2/c20-13-8-15-16(11-23-17(15)22-10-13)18-21-9-12-6-7-25(19(12)24-18)14-4-2-1-3-5-14;1-4-2-3/h6-11,14H,1-5H2,(H,22,23);2H,1H3
InChIKeyQIPJOLOFMMDKOI-UHFFFAOYSA-N
XLogP4.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidine
CID 135368243
1-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
CID 142463062
1-[(1R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
CID 142463037
1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
CID 146523307
trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 146523193
5-(2-ethoxyethoxy)-N-[(1S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
CID 149188888
ethyl (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
CID 146523240
1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea
CID 163783387
1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
CID 142462931
3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-[2-(2-pentoxyethoxy)ethyl]urea
CID 142463059
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523311
3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
CID 142463032

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate?
The IUPAC name of 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate (CID 142463206) is 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate.
What is the SMILES notation for 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate?
The canonical SMILES for 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate is COC=O.Fc1cnc2[nH]cc(-c3ncc4ccn(C5CCCCC5)c4n3)c2c1.
What is the InChIKey of 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate?
The InChIKey is QIPJOLOFMMDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5.C2H4O2/c20-13-8-15-16(11-23-17(15)22-10-13)18-21-9-12-6-7-25(19(12)24-18)14-4-2-1-3-5-14;1-4-2-3/h6-11,14H,1-5H2,(H,22,23);2H,1H3.
What are the key properties of 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate?
7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate has a molecular weight of 395.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate is sourced from PubChem (CID 142463206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).