3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one

C12H11N5O — CID 24801181

IUPAC3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one
SMILESCn1cc(-c2ccnc(N)n2)c2c(=O)cc[nH]c21
InChIInChI=1S/C12H11N5O/c1-17-6-7(8-2-4-15-12(13)16-8)10-9(18)3-5-14-11(10)17/h2-6H,1H3,(H,14,18)(H2,13,15,16)
InChIKeyPYDJIICXCHAWOI-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.91
Rot. Bonds1

About 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one

3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 24801181) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one
PubChem CID24801181
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one
SMILESCn1cc(-c2ccnc(N)n2)c2c(=O)cc[nH]c21
InChIInChI=1S/C12H11N5O/c1-17-6-7(8-2-4-15-12(13)16-8)10-9(18)3-5-14-11(10)17/h2-6H,1H3,(H,14,18)(H2,13,15,16)
InChIKeyPYDJIICXCHAWOI-UHFFFAOYSA-N
XLogP0.91
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Variolin B
CID 9817550
2,5-Dimethyl-1-(4-methylpyridin-2-YL)-1H-pyrrole-3-carbaldehyde
CID 885302
2-(2-aminopyrimidin-4-yl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585146
2-(2-aminopyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585147
2-(2-aminopyrimidin-4-yl)-1-ethyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585148
2-(2-aminopyrimidin-4-yl)-1-propyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585151
2-(2-aminopyrimidin-4-yl)-1-butyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585152
2-(2-aminopyrimidin-4-yl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585193
2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585198
2-(2-aminopyrimidin-4-yl)-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585200
2-(2-Amino-pyrimidin-4-yl)-1-cyclopropylmethyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one
CID 23585244
2-(2-aminopyrimidin-4-yl)-1-cyclobutyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585295

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one?
The IUPAC name of 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one (CID 24801181) is 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one.
What is the SMILES notation for 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one?
The canonical SMILES for 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one is Cn1cc(-c2ccnc(N)n2)c2c(=O)cc[nH]c21.
What is the InChIKey of 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one?
The InChIKey is PYDJIICXCHAWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-17-6-7(8-2-4-15-12(13)16-8)10-9(18)3-5-14-11(10)17/h2-6H,1H3,(H,14,18)(H2,13,15,16).
What are the key properties of 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one?
3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one has a molecular weight of 241.25 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-4-yl)-1-methyl-7H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 24801181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).