2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C18H17N5O — CID 25190899

IUPAC2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c(n2Cc2ccccc2)CCNC3=O)n1
InChIInChI=1S/C18H17N5O/c19-18-21-8-6-14(22-18)16-10-13-15(7-9-20-17(13)24)23(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,20,24)(H2,19,21,22)
InChIKeyCTTKPAKQUBTEOG-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.86
Rot. Bonds3

About 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 25190899) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID25190899
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c(n2Cc2ccccc2)CCNC3=O)n1
InChIInChI=1S/C18H17N5O/c19-18-21-8-6-14(22-18)16-10-13-15(7-9-20-17(13)24)23(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,20,24)(H2,19,21,22)
InChIKeyCTTKPAKQUBTEOG-UHFFFAOYSA-N
XLogP1.86
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 25190899) is 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is Nc1nccc(-c2cc3c(n2Cc2ccccc2)CCNC3=O)n1.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is CTTKPAKQUBTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-18-21-8-6-14(22-18)16-10-13-15(7-9-20-17(13)24)23(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,20,24)(H2,19,21,22).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 319.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-1-benzyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 25190899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).