benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate

C27H21N5O2 — CID 169175338

IUPACbenzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate
SMILESNc1ncccc1-c1nc2cccnc2n1-c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H21N5O2/c28-25-22(8-4-16-29-25)26-31-23-9-5-17-30-27(23)32(26)21-13-10-19(11-14-21)12-15-24(33)34-18-20-6-2-1-3-7-20/h1-17H,18H2,(H2,28,29)/b15-12+
InChIKeyNDHDZAZMMSTQBO-NTCAYCPXSA-N
MW447.50 g/mol
LogP4.82
Rot. Bonds6

About benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate

benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate (PubChem CID 169175338) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate
PubChem CID169175338
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Namebenzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate
SMILESNc1ncccc1-c1nc2cccnc2n1-c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H21N5O2/c28-25-22(8-4-16-29-25)26-31-23-9-5-17-30-27(23)32(26)21-13-10-19(11-14-21)12-15-24(33)34-18-20-6-2-1-3-7-20/h1-17H,18H2,(H2,28,29)/b15-12+
InChIKeyNDHDZAZMMSTQBO-NTCAYCPXSA-N
XLogP4.82
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate (CID 169175338) is benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate is Nc1ncccc1-c1nc2cccnc2n1-c1ccc(/C=C/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate?
The InChIKey is NDHDZAZMMSTQBO-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H21N5O2/c28-25-22(8-4-16-29-25)26-31-23-9-5-17-30-27(23)32(26)21-13-10-19(11-14-21)12-15-24(33)34-18-20-6-2-1-3-7-20/h1-17H,18H2,(H2,28,29)/b15-12+.
What are the key properties of benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate?
benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate has a molecular weight of 447.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 169175338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).