4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine

C21H25ClN6O — CID 58439201

IUPAC4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
SMILESCCn1c(CN2CCc3ccccc3C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C21H25ClN6O/c1-2-28-17(14-26-8-7-15-5-3-4-6-16(15)13-26)23-18-19(24-21(22)25-20(18)28)27-9-11-29-12-10-27/h3-6H,2,7-14H2,1H3
InChIKeyZUNVEDJORUBXEH-UHFFFAOYSA-N
MW412.93 g/mol
LogP2.89
Rot. Bonds4

About 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine

4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine (PubChem CID 58439201) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
PubChem CID58439201
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
SMILESCCn1c(CN2CCc3ccccc3C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C21H25ClN6O/c1-2-28-17(14-26-8-7-15-5-3-4-6-16(15)13-26)23-18-19(24-21(22)25-20(18)28)27-9-11-29-12-10-27/h3-6H,2,7-14H2,1H3
InChIKeyZUNVEDJORUBXEH-UHFFFAOYSA-N
XLogP2.89
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
CID 58439142
4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
CID 58439193
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
4-(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)morpholine
CID 168921312
8-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58439160
4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
CID 59603495
4-[9-ethyl-2-(1H-indol-4-yl)-8-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)purin-6-yl]morpholine
CID 67391131
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
CID 174631488
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 122597664
4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921437
4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 150914174

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine (CID 58439201) is 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine is CCn1c(CN2CCc3ccccc3C2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine?
The InChIKey is ZUNVEDJORUBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-2-28-17(14-26-8-7-15-5-3-4-6-16(15)13-26)23-18-19(24-21(22)25-20(18)28)27-9-11-29-12-10-27/h3-6H,2,7-14H2,1H3.
What are the key properties of 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine?
4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine has a molecular weight of 412.93 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine is sourced from PubChem (CID 58439201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).