N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide

C33H27N7O2 — CID 58344941

IUPACN-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
SMILESCC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIInChI=1S/C33H27N7O2/c1-21(41)37-25-10-5-9-24(19-25)28-16-17-29-32(38-28)40(31(39-29)27-11-6-18-35-30(27)34)26-14-12-22(13-15-26)20-36-33(42)23-7-3-2-4-8-23/h2-19H,20H2,1H3,(H2,34,35)(H,36,42)(H,37,41)
InChIKeyODXGZMFSEOVGAX-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.62
Rot. Bonds7

About N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide

N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide (PubChem CID 58344941) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
PubChem CID58344941
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC NameN-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
SMILESCC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1
InChIInChI=1S/C33H27N7O2/c1-21(41)37-25-10-5-9-24(19-25)28-16-17-29-32(38-28)40(31(39-29)27-11-6-18-35-30(27)34)26-14-12-22(13-15-26)20-36-33(42)23-7-3-2-4-8-23/h2-19H,20H2,1H3,(H2,34,35)(H,36,42)(H,37,41)
InChIKeyODXGZMFSEOVGAX-UHFFFAOYSA-N
XLogP5.62
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide (CID 58344941) is N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide is CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5ccccc5)cc4)c3n2)c1.
What is the InChIKey of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
The InChIKey is ODXGZMFSEOVGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-21(41)37-25-10-5-9-24(19-25)28-16-17-29-32(38-28)40(31(39-29)27-11-6-18-35-30(27)34)26-14-12-22(13-15-26)20-36-33(42)23-7-3-2-4-8-23/h2-19H,20H2,1H3,(H2,34,35)(H,36,42)(H,37,41).
What are the key properties of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide has a molecular weight of 553.63 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 58344941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).