5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine

C24H22N6O — CID 118059649

IUPAC5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C24H22N6O/c1-14-22(16(3)31-29-14)18-9-21-23(26-10-18)20(19-11-27-24(25)28-12-19)13-30(21)15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H2,25,27,28)
InChIKeyNBHAOPZTIBHKAQ-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.96
Rot. Bonds4

About 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 118059649) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID118059649
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C24H22N6O/c1-14-22(16(3)31-29-14)18-9-21-23(26-10-18)20(19-11-27-24(25)28-12-19)13-30(21)15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H2,25,27,28)
InChIKeyNBHAOPZTIBHKAQ-UHFFFAOYSA-N
XLogP4.96
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (CID 118059649) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is NBHAOPZTIBHKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-14-22(16(3)31-29-14)18-9-21-23(26-10-18)20(19-11-27-24(25)28-12-19)13-30(21)15(2)17-7-5-4-6-8-17/h4-13,15H,1-3H3,(H2,25,27,28).
What are the key properties of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?
5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 410.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118059649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).