2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol

C17H18ClN5O2 — CID 53390775

IUPAC2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1Cl
InChIInChI=1S/C17H18ClN5O2/c18-12-7-11(4-5-13(12)24)8-19-16-15-17(21-9-20-16)23(10-22-15)14-3-1-2-6-25-14/h4-5,7,9-10,14,24H,1-3,6,8H2,(H,19,20,21)
InChIKeyVCPSYJDOUCUCKW-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.50
Rot. Bonds4

About 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol

2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol (PubChem CID 53390775) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
PubChem CID53390775
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1Cl
InChIInChI=1S/C17H18ClN5O2/c18-12-7-11(4-5-13(12)24)8-19-16-15-17(21-9-20-16)23(10-22-15)14-3-1-2-6-25-14/h4-5,7,9-10,14,24H,1-3,6,8H2,(H,19,20,21)
InChIKeyVCPSYJDOUCUCKW-UHFFFAOYSA-N
XLogP3.50
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
CID 162440885
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
6-N-benzyl-2-N,2-N-dimethyl-9-(oxan-2-yl)purine-2,6-diamine
CID 135367859
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
(3R,4S,5R)-2-[6-[(3-bromo-4-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66755001

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol (CID 53390775) is 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol is Oc1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol?
The InChIKey is VCPSYJDOUCUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-12-7-11(4-5-13(12)24)8-19-16-15-17(21-9-20-16)23(10-22-15)14-3-1-2-6-25-14/h4-5,7,9-10,14,24H,1-3,6,8H2,(H,19,20,21).
What are the key properties of 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol?
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol has a molecular weight of 359.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 53390775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).