ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

C27H27N5O2 — CID 19044795

IUPACethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc2cccnc2n1Cc1ccn2c(C(=O)OCC)c(-c3ccccc3)nc2c1
InChIInChI=1S/C27H27N5O2/c1-3-5-13-22-29-21-12-9-15-28-26(21)32(22)18-19-14-16-31-23(17-19)30-24(20-10-7-6-8-11-20)25(31)27(33)34-4-2/h6-12,14-17H,3-5,13,18H2,1-2H3
InChIKeyHKJJBXGCMIQQPS-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.31
Rot. Bonds8

About ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 19044795) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID19044795
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nameethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc2cccnc2n1Cc1ccn2c(C(=O)OCC)c(-c3ccccc3)nc2c1
InChIInChI=1S/C27H27N5O2/c1-3-5-13-22-29-21-12-9-15-28-26(21)32(22)18-19-14-16-31-23(17-19)30-24(20-10-7-6-8-11-20)25(31)27(33)34-4-2/h6-12,14-17H,3-5,13,18H2,1-2H3
InChIKeyHKJJBXGCMIQQPS-UHFFFAOYSA-N
XLogP5.31
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (CID 19044795) is ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is CCCCc1nc2cccnc2n1Cc1ccn2c(C(=O)OCC)c(-c3ccccc3)nc2c1.
What is the InChIKey of ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is HKJJBXGCMIQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-5-13-22-29-21-12-9-15-28-26(21)32(22)18-19-14-16-31-23(17-19)30-24(20-10-7-6-8-11-20)25(31)27(33)34-4-2/h6-12,14-17H,3-5,13,18H2,1-2H3.
What are the key properties of ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 19044795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).