5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

C23H22N4O2 — CID 138543704

IUPAC5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc(OCC4CCNC4)cc3)cn(-c3ccccc3)c12
InChIInChI=1S/C23H22N4O2/c28-23-22-21(25-15-26-23)20(13-27(22)18-4-2-1-3-5-18)17-6-8-19(9-7-17)29-14-16-10-11-24-12-16/h1-9,13,15-16,24H,10-12,14H2,(H,25,26,28)
InChIKeyYMHIWZGYUQAQPS-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.37
Rot. Bonds5

About 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138543704) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138543704
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc(OCC4CCNC4)cc3)cn(-c3ccccc3)c12
InChIInChI=1S/C23H22N4O2/c28-23-22-21(25-15-26-23)20(13-27(22)18-4-2-1-3-5-18)17-6-8-19(9-7-17)29-14-16-10-11-24-12-16/h1-9,13,15-16,24H,10-12,14H2,(H,25,26,28)
InChIKeyYMHIWZGYUQAQPS-UHFFFAOYSA-N
XLogP3.37
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138543704) is 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(-c3ccc(OCC4CCNC4)cc3)cn(-c3ccccc3)c12.
What is the InChIKey of 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YMHIWZGYUQAQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-23-22-21(25-15-26-23)20(13-27(22)18-4-2-1-3-5-18)17-6-8-19(9-7-17)29-14-16-10-11-24-12-16/h1-9,13,15-16,24H,10-12,14H2,(H,25,26,28).
What are the key properties of 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 386.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-[4-(pyrrolidin-3-ylmethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138543704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).