2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide

C23H29BrN6O2 — CID 122446562

IUPAC2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)cc1
InChIInChI=1S/C23H29BrN6O2/c1-14(2)26-19(31)13-32-17-6-4-15(5-7-17)22-28-21-20(18(24)12-25-23(21)29-22)27-16-8-10-30(3)11-9-16/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,26,31)(H2,25,27,28,29)
InChIKeyPWLJCIUQSCXZRL-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 122446562) has the molecular formula C23H29BrN6O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID122446562
Molecular FormulaC23H29BrN6O2
Molecular Weight501.43 g/mol
Exact Mass500.15
IUPAC Name2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)cc1
InChIInChI=1S/C23H29BrN6O2/c1-14(2)26-19(31)13-32-17-6-4-15(5-7-17)22-28-21-20(18(24)12-25-23(21)29-22)27-16-8-10-30(3)11-9-16/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,26,31)(H2,25,27,28,29)
InChIKeyPWLJCIUQSCXZRL-UHFFFAOYSA-N
XLogP3.80
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 122446562) is 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)cc1.
What is the InChIKey of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is PWLJCIUQSCXZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6O2/c1-14(2)26-19(31)13-32-17-6-4-15(5-7-17)22-28-21-20(18(24)12-25-23(21)29-22)27-16-8-10-30(3)11-9-16/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,26,31)(H2,25,27,28,29).
What are the key properties of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 501.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 122446562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).