(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol

C12H16ClN5O2 — CID 58439142

IUPAC(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
SMILESCCn1c(CO)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C12H16ClN5O2/c1-2-18-8(7-19)14-9-10(15-12(13)16-11(9)18)17-3-5-20-6-4-17/h19H,2-7H2,1H3
InChIKeyRQAFZSLEGWYMJF-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.83
Rot. Bonds3

About (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol

(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol (PubChem CID 58439142) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol.

Molecular Properties

Compound Name(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
PubChem CID58439142
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
SMILESCCn1c(CO)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C12H16ClN5O2/c1-2-18-8(7-19)14-9-10(15-12(13)16-11(9)18)17-3-5-20-6-4-17/h19H,2-7H2,1H3
InChIKeyRQAFZSLEGWYMJF-UHFFFAOYSA-N
XLogP0.83
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)morpholine
CID 168921312
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
CID 58439201
4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
CID 58439193
8-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58439160
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 122597664
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
CID 174631488
2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
CID 59605651
4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
CID 59603495
(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate
CID 162624283
4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921437

Frequently Asked Questions

What is the IUPAC name of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol?
The IUPAC name of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol (CID 58439142) is (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol.
What is the SMILES notation for (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol?
The canonical SMILES for (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol is CCn1c(CO)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol?
The InChIKey is RQAFZSLEGWYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-2-18-8(7-19)14-9-10(15-12(13)16-11(9)18)17-3-5-20-6-4-17/h19H,2-7H2,1H3.
What are the key properties of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol?
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol has a molecular weight of 297.75 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol is sourced from PubChem (CID 58439142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).