4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C27H25N5O — CID 118059805

IUPAC4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C27H25N5O/c1-16-25(18(3)33-31-16)21-11-24-26(28-12-21)23(22-13-29-27(30-14-22)20-9-10-20)15-32(24)17(2)19-7-5-4-6-8-19/h4-8,11-15,17,20H,9-10H2,1-3H3
InChIKeyBOXXHUCLCSEKPR-UHFFFAOYSA-N
MW435.53 g/mol
LogP6.25
Rot. Bonds5

About 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059805) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118059805
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn(C(C)c3ccccc3)c2c1
InChIInChI=1S/C27H25N5O/c1-16-25(18(3)33-31-16)21-11-24-26(28-12-21)23(22-13-29-27(30-14-22)20-9-10-20)15-32(24)17(2)19-7-5-4-6-8-19/h4-8,11-15,17,20H,9-10H2,1-3H3
InChIKeyBOXXHUCLCSEKPR-UHFFFAOYSA-N
XLogP6.25
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059805) is 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn(C(C)c3ccccc3)c2c1.
What is the InChIKey of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BOXXHUCLCSEKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-16-25(18(3)33-31-16)21-11-24-26(28-12-21)23(22-13-29-27(30-14-22)20-9-10-20)15-32(24)17(2)19-7-5-4-6-8-19/h4-8,11-15,17,20H,9-10H2,1-3H3.
What are the key properties of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 435.53 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).