[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone

C22H22N6O3 — CID 70798611

IUPAC[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone
SMILESNc1nc2cc(-c3ccc4ncc(C(=O)N5CC(N6CC[C@@H](O)C6)C5)n4c3)ccc2o1
InChIInChI=1S/C22H22N6O3/c23-22-25-17-7-13(1-3-19(17)31-22)14-2-4-20-24-8-18(28(20)9-14)21(30)27-10-15(11-27)26-6-5-16(29)12-26/h1-4,7-9,15-16,29H,5-6,10-12H2,(H2,23,25)/t16-/m1/s1
InChIKeyXAOUBAIYWOQTGH-MRXNPFEDSA-N
MW418.46 g/mol
LogP1.62
Rot. Bonds3

About [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone

[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone (PubChem CID 70798611) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone
PubChem CID70798611
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone
SMILESNc1nc2cc(-c3ccc4ncc(C(=O)N5CC(N6CC[C@@H](O)C6)C5)n4c3)ccc2o1
InChIInChI=1S/C22H22N6O3/c23-22-25-17-7-13(1-3-19(17)31-22)14-2-4-20-24-8-18(28(20)9-14)21(30)27-10-15(11-27)26-6-5-16(29)12-26/h1-4,7-9,15-16,29H,5-6,10-12H2,(H2,23,25)/t16-/m1/s1
InChIKeyXAOUBAIYWOQTGH-MRXNPFEDSA-N
XLogP1.62
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone (CID 70798611) is [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone is Nc1nc2cc(-c3ccc4ncc(C(=O)N5CC(N6CC[C@@H](O)C6)C5)n4c3)ccc2o1.
What is the InChIKey of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone?
The InChIKey is XAOUBAIYWOQTGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-22-25-17-7-13(1-3-19(17)31-22)14-2-4-20-24-8-18(28(20)9-14)21(30)27-10-15(11-27)26-6-5-16(29)12-26/h1-4,7-9,15-16,29H,5-6,10-12H2,(H2,23,25)/t16-/m1/s1.
What are the key properties of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone?
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone has a molecular weight of 418.46 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-[(3R)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 70798611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).