7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C25H26N4O3 — CID 138555702

IUPAC7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc(OCC(O)CN4CCCC4)cc3)cn(-c3ccccc3)c12
InChIInChI=1S/C25H26N4O3/c30-20(14-28-12-4-5-13-28)16-32-21-10-8-18(9-11-21)22-15-29(19-6-2-1-3-7-19)24-23(22)26-17-27-25(24)31/h1-3,6-11,15,17,20,30H,4-5,12-14,16H2,(H,26,27,31)
InChIKeyZOGTZEGQNUYWGK-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.22
Rot. Bonds7

About 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138555702) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138555702
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc(OCC(O)CN4CCCC4)cc3)cn(-c3ccccc3)c12
InChIInChI=1S/C25H26N4O3/c30-20(14-28-12-4-5-13-28)16-32-21-10-8-18(9-11-21)22-15-29(19-6-2-1-3-7-19)24-23(22)26-17-27-25(24)31/h1-3,6-11,15,17,20,30H,4-5,12-14,16H2,(H,26,27,31)
InChIKeyZOGTZEGQNUYWGK-UHFFFAOYSA-N
XLogP3.22
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138555702) is 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(-c3ccc(OCC(O)CN4CCCC4)cc3)cn(-c3ccccc3)c12.
What is the InChIKey of 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZOGTZEGQNUYWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-20(14-28-12-4-5-13-28)16-32-21-10-8-18(9-11-21)22-15-29(19-6-2-1-3-7-19)24-23(22)26-17-27-25(24)31/h1-3,6-11,15,17,20,30H,4-5,12-14,16H2,(H,26,27,31).
What are the key properties of 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 430.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138555702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).