2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H23N5O2 — CID 25190895

IUPAC2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c([nH]2)C(CCCOCc2ccccc2)CNC3=O)n1
InChIInChI=1S/C21H23N5O2/c22-21-23-9-8-17(26-21)18-11-16-19(25-18)15(12-24-20(16)27)7-4-10-28-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,25H,4,7,10,12-13H2,(H,24,27)(H2,22,23,26)
InChIKeyJCIGSRTZMOSPLT-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.88
Rot. Bonds7

About 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 25190895) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID25190895
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c([nH]2)C(CCCOCc2ccccc2)CNC3=O)n1
InChIInChI=1S/C21H23N5O2/c22-21-23-9-8-17(26-21)18-11-16-19(25-18)15(12-24-20(16)27)7-4-10-28-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,25H,4,7,10,12-13H2,(H,24,27)(H2,22,23,26)
InChIKeyJCIGSRTZMOSPLT-UHFFFAOYSA-N
XLogP2.88
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 25190895) is 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Nc1nccc(-c2cc3c([nH]2)C(CCCOCc2ccccc2)CNC3=O)n1.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is JCIGSRTZMOSPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-21-23-9-8-17(26-21)18-11-16-19(25-18)15(12-24-20(16)27)7-4-10-28-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,25H,4,7,10,12-13H2,(H,24,27)(H2,22,23,26).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 377.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-7-(3-phenylmethoxypropyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 25190895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).