1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol

C21H26BrN5O2 — CID 10004416

IUPAC1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
SMILESCN(C)C1CCN(CC(O)COc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1
InChIInChI=1S/C21H26BrN5O2/c1-26(2)16-7-8-27(11-16)12-17(28)13-29-18-5-3-14(4-6-18)20-24-19-9-15(22)10-23-21(19)25-20/h3-6,9-10,16-17,28H,7-8,11-13H2,1-2H3,(H,23,24,25)
InChIKeyTZSOEROTTXTQPD-UHFFFAOYSA-N
MW460.38 g/mol
LogP2.76
Rot. Bonds7

About 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol

1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (PubChem CID 10004416) has the molecular formula C21H26BrN5O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
PubChem CID10004416
Molecular FormulaC21H26BrN5O2
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
SMILESCN(C)C1CCN(CC(O)COc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1
InChIInChI=1S/C21H26BrN5O2/c1-26(2)16-7-8-27(11-16)12-17(28)13-29-18-5-3-14(4-6-18)20-24-19-9-15(22)10-23-21(19)25-20/h3-6,9-10,16-17,28H,7-8,11-13H2,1-2H3,(H,23,24,25)
InChIKeyTZSOEROTTXTQPD-UHFFFAOYSA-N
XLogP2.76
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (CID 10004416) is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol is CN(C)C1CCN(CC(O)COc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.
What is the InChIKey of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is TZSOEROTTXTQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2/c1-26(2)16-7-8-27(11-16)12-17(28)13-29-18-5-3-14(4-6-18)20-24-19-9-15(22)10-23-21(19)25-20/h3-6,9-10,16-17,28H,7-8,11-13H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol?
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 460.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 10004416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).