1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone

C18H21N5O — CID 140830673

IUPAC1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2
InChIInChI=1S/C18H21N5O/c1-12-5-13(2)21-16-10-23(9-15(12)16)18(24)6-14-7-22(8-14)17-3-4-19-11-20-17/h3-5,11,14H,6-10H2,1-2H3
InChIKeyDBXYUIKGOCZRKW-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.86
Rot. Bonds3

About 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone

1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone (PubChem CID 140830673) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone
PubChem CID140830673
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone
SMILESCc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2
InChIInChI=1S/C18H21N5O/c1-12-5-13(2)21-16-10-23(9-15(12)16)18(24)6-14-7-22(8-14)17-3-4-19-11-20-17/h3-5,11,14H,6-10H2,1-2H3
InChIKeyDBXYUIKGOCZRKW-UHFFFAOYSA-N
XLogP1.86
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone?
The IUPAC name of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone (CID 140830673) is 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone is Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2.
What is the InChIKey of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone?
The InChIKey is DBXYUIKGOCZRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-5-13(2)21-16-10-23(9-15(12)16)18(24)6-14-7-22(8-14)17-3-4-19-11-20-17/h3-5,11,14H,6-10H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone?
1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone has a molecular weight of 323.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone is sourced from PubChem (CID 140830673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).