3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine

C22H24N6O — CID 67388137

IUPAC3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(CCCN3CCCC3)c2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C22H24N6O/c23-21-18(22-26-19-6-1-2-7-20(19)29-22)12-16(13-24-21)17-14-25-28(15-17)11-5-10-27-8-3-4-9-27/h1-2,6-7,12-15H,3-5,8-11H2,(H2,23,24)
InChIKeyXYCUQUDLISGGIU-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.82
Rot. Bonds6

About 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine

3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 67388137) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine
PubChem CID67388137
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(CCCN3CCCC3)c2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C22H24N6O/c23-21-18(22-26-19-6-1-2-7-20(19)29-22)12-16(13-24-21)17-14-25-28(15-17)11-5-10-27-8-3-4-9-27/h1-2,6-7,12-15H,3-5,8-11H2,(H2,23,24)
InChIKeyXYCUQUDLISGGIU-UHFFFAOYSA-N
XLogP3.82
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine (CID 67388137) is 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine is Nc1ncc(-c2cnn(CCCN3CCCC3)c2)cc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is XYCUQUDLISGGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c23-21-18(22-26-19-6-1-2-7-20(19)29-22)12-16(13-24-21)17-14-25-28(15-17)11-5-10-27-8-3-4-9-27/h1-2,6-7,12-15H,3-5,8-11H2,(H2,23,24).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine?
3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 388.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 67388137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).