2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid

C29H34N4O2 — CID 10322504

IUPAC2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C(C)CC)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c1-6-21(5)33(27(29(34)35)23-11-9-8-10-12-23)24-15-13-22(14-16-24)18-32-25(7-2)31-26-19(3)17-20(4)30-28(26)32/h8-17,21,27H,6-7,18H2,1-5H3,(H,34,35)
InChIKeyHQGWRSPBVAUTID-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.09
Rot. Bonds9

About 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid

2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (PubChem CID 10322504) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
PubChem CID10322504
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C(C)CC)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c1-6-21(5)33(27(29(34)35)23-11-9-8-10-12-23)24-15-13-22(14-16-24)18-32-25(7-2)31-26-19(3)17-20(4)30-28(26)32/h8-17,21,27H,6-7,18H2,1-5H3,(H,34,35)
InChIKeyHQGWRSPBVAUTID-UHFFFAOYSA-N
XLogP6.09
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The IUPAC name of 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (CID 10322504) is 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C(C)CC)C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The InChIKey is HQGWRSPBVAUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-6-21(5)33(27(29(34)35)23-11-9-8-10-12-23)24-15-13-22(14-16-24)18-32-25(7-2)31-26-19(3)17-20(4)30-28(26)32/h8-17,21,27H,6-7,18H2,1-5H3,(H,34,35).
What are the key properties of 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid has a molecular weight of 470.62 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-butan-2-yl-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is sourced from PubChem (CID 10322504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).