methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate

C20H21N5O2 — CID 138535570

IUPACmethyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(NC(C)(C)C)c(-c3c[nH]c4ncccc34)nc2c1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)24-18-16(14-11-22-17-13(14)6-5-8-21-17)23-15-10-12(19(26)27-4)7-9-25(15)18/h5-11,24H,1-4H3,(H,21,22)
InChIKeyGEHOQZLJVRHMRF-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.87
Rot. Bonds3

About methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate

methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 138535570) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID138535570
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Namemethyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(NC(C)(C)C)c(-c3c[nH]c4ncccc34)nc2c1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)24-18-16(14-11-22-17-13(14)6-5-8-21-17)23-15-10-12(19(26)27-4)7-9-25(15)18/h5-11,24H,1-4H3,(H,21,22)
InChIKeyGEHOQZLJVRHMRF-UHFFFAOYSA-N
XLogP3.87
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate (CID 138535570) is methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(NC(C)(C)C)c(-c3c[nH]c4ncccc34)nc2c1.
What is the InChIKey of methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is GEHOQZLJVRHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-20(2,3)24-18-16(14-11-22-17-13(14)6-5-8-21-17)23-15-10-12(19(26)27-4)7-9-25(15)18/h5-11,24H,1-4H3,(H,21,22).
What are the key properties of methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 138535570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).