4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol

C22H21N5O — CID 135932610

IUPAC4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol
SMILESCc1ccc(-n2cnc3c(N4CCCC4)nc(-c4ccc(O)cc4)nc32)cc1
InChIInChI=1S/C22H21N5O/c1-15-4-8-17(9-5-15)27-14-23-19-21(26-12-2-3-13-26)24-20(25-22(19)27)16-6-10-18(28)11-7-16/h4-11,14,28H,2-3,12-13H2,1H3
InChIKeyDZVPACAWETXALX-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.10
Rot. Bonds3

About 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol

4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol (PubChem CID 135932610) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol
PubChem CID135932610
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol
SMILESCc1ccc(-n2cnc3c(N4CCCC4)nc(-c4ccc(O)cc4)nc32)cc1
InChIInChI=1S/C22H21N5O/c1-15-4-8-17(9-5-15)27-14-23-19-21(26-12-2-3-13-26)24-20(25-22(19)27)16-6-10-18(28)11-7-16/h4-11,14,28H,2-3,12-13H2,1H3
InChIKeyDZVPACAWETXALX-UHFFFAOYSA-N
XLogP4.10
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol?
The IUPAC name of 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol (CID 135932610) is 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol.
What is the SMILES notation for 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol?
The canonical SMILES for 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol is Cc1ccc(-n2cnc3c(N4CCCC4)nc(-c4ccc(O)cc4)nc32)cc1.
What is the InChIKey of 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol?
The InChIKey is DZVPACAWETXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15-4-8-17(9-5-15)27-14-23-19-21(26-12-2-3-13-26)24-20(25-22(19)27)16-6-10-18(28)11-7-16/h4-11,14,28H,2-3,12-13H2,1H3.
What are the key properties of 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol?
4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol has a molecular weight of 371.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol is sourced from PubChem (CID 135932610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).