2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine

C18H16ClN5O — CID 89288094

IUPAC2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine
SMILESClc1nc(-c2ccc3cc[nH]c3c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C18H16ClN5O/c19-18-22-15(12-5-4-11-6-7-20-13(11)9-12)16-17(23-18)24(10-21-16)14-3-1-2-8-25-14/h4-7,9-10,14,20H,1-3,8H2
InChIKeyTUMVSWUDGLODLY-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.33
Rot. Bonds2

About 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine

2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine (PubChem CID 89288094) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine
PubChem CID89288094
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine
SMILESClc1nc(-c2ccc3cc[nH]c3c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C18H16ClN5O/c19-18-22-15(12-5-4-11-6-7-20-13(11)9-12)16-17(23-18)24(10-21-16)14-3-1-2-8-25-14/h4-7,9-10,14,20H,1-3,8H2
InChIKeyTUMVSWUDGLODLY-UHFFFAOYSA-N
XLogP4.33
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine?
The IUPAC name of 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine (CID 89288094) is 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine.
What is the SMILES notation for 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine?
The canonical SMILES for 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine is Clc1nc(-c2ccc3cc[nH]c3c2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine?
The InChIKey is TUMVSWUDGLODLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c19-18-22-15(12-5-4-11-6-7-20-13(11)9-12)16-17(23-18)24(10-21-16)14-3-1-2-8-25-14/h4-7,9-10,14,20H,1-3,8H2.
What are the key properties of 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine?
2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine has a molecular weight of 353.81 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1H-indol-6-yl)-9-(oxan-2-yl)purine is sourced from PubChem (CID 89288094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).