2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol

C22H20ClN5O2 — CID 171791769

IUPAC2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
SMILESCc1ccnc(Cn2c(-c3ccc(O)c(Cl)c3)nc3c(OC4(C)CC4)ncnc32)c1
InChIInChI=1S/C22H20ClN5O2/c1-13-5-8-24-15(9-13)11-28-19(14-3-4-17(29)16(23)10-14)27-18-20(28)25-12-26-21(18)30-22(2)6-7-22/h3-5,8-10,12,29H,6-7,11H2,1-2H3
InChIKeyQPPSRQAWLYSAQL-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol

2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol (PubChem CID 171791769) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
PubChem CID171791769
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
SMILESCc1ccnc(Cn2c(-c3ccc(O)c(Cl)c3)nc3c(OC4(C)CC4)ncnc32)c1
InChIInChI=1S/C22H20ClN5O2/c1-13-5-8-24-15(9-13)11-28-19(14-3-4-17(29)16(23)10-14)27-18-20(28)25-12-26-21(18)30-22(2)6-7-22/h3-5,8-10,12,29H,6-7,11H2,1-2H3
InChIKeyQPPSRQAWLYSAQL-UHFFFAOYSA-N
XLogP4.54
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
The IUPAC name of 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol (CID 171791769) is 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol.
What is the SMILES notation for 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
The canonical SMILES for 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol is Cc1ccnc(Cn2c(-c3ccc(O)c(Cl)c3)nc3c(OC4(C)CC4)ncnc32)c1.
What is the InChIKey of 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
The InChIKey is QPPSRQAWLYSAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-13-5-8-24-15(9-13)11-28-19(14-3-4-17(29)16(23)10-14)27-18-20(28)25-12-26-21(18)30-22(2)6-7-22/h3-5,8-10,12,29H,6-7,11H2,1-2H3.
What are the key properties of 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol?
2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol has a molecular weight of 421.89 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol is sourced from PubChem (CID 171791769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).