9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine

C29H32ClN5O2 — CID 171791533

IUPAC9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCN1CCC(COc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C29H32ClN5O2/c1-29(12-13-29)37-28-25-27(31-19-32-28)35(17-20-6-4-3-5-7-20)26(33-25)23-9-8-22(16-24(23)30)36-18-21-10-14-34(2)15-11-21/h3-9,16,19,21H,10-15,17-18H2,1-2H3
InChIKeyPIMLMNCZAWRMTM-UHFFFAOYSA-N
MW518.06 g/mol
LogP5.85
Rot. Bonds8

About 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine

9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791533) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791533
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC Name9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCN1CCC(COc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ccccc3)c(Cl)c2)CC1
InChIInChI=1S/C29H32ClN5O2/c1-29(12-13-29)37-28-25-27(31-19-32-28)35(17-20-6-4-3-5-7-20)26(33-25)23-9-8-22(16-24(23)30)36-18-21-10-14-34(2)15-11-21/h3-9,16,19,21H,10-15,17-18H2,1-2H3
InChIKeyPIMLMNCZAWRMTM-UHFFFAOYSA-N
XLogP5.85
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791533) is 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine is CN1CCC(COc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ccccc3)c(Cl)c2)CC1.
What is the InChIKey of 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is PIMLMNCZAWRMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-29(12-13-29)37-28-25-27(31-19-32-28)35(17-20-6-4-3-5-7-20)26(33-25)23-9-8-22(16-24(23)30)36-18-21-10-14-34(2)15-11-21/h3-9,16,19,21H,10-15,17-18H2,1-2H3.
What are the key properties of 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine?
9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 518.06 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-[2-chloro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).