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

C29H32N4O2 — CID 10027636

IUPAC2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H32N4O2/c1-4-25-31-26-19(2)16-20(3)30-28(26)33(25)18-22-12-14-24(15-13-22)32(17-21-10-11-21)27(29(34)35)23-8-6-5-7-9-23/h5-9,12-16,21,27H,4,10-11,17-18H2,1-3H3,(H,34,35)
InChIKeyFGABYXXTYUSGCF-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.70
Rot. Bonds9

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

2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (PubChem CID 10027636) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
PubChem CID10027636
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)C(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H32N4O2/c1-4-25-31-26-19(2)16-20(3)30-28(26)33(25)18-22-12-14-24(15-13-22)32(17-21-10-11-21)27(29(34)35)23-8-6-5-7-9-23/h5-9,12-16,21,27H,4,10-11,17-18H2,1-3H3,(H,34,35)
InChIKeyFGABYXXTYUSGCF-UHFFFAOYSA-N
XLogP5.70
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The IUPAC name of 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid (CID 10027636) is 2-[N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)C(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
The InChIKey is FGABYXXTYUSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-25-31-26-19(2)16-20(3)30-28(26)33(25)18-22-12-14-24(15-13-22)32(17-21-10-11-21)27(29(34)35)23-8-6-5-7-9-23/h5-9,12-16,21,27H,4,10-11,17-18H2,1-3H3,(H,34,35).
What are the key properties of 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid?
2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid has a molecular weight of 468.60 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyclopropylmethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylacetic acid is sourced from PubChem (CID 10027636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).