(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone

C21H30ClN7O3 — CID 122597664

IUPAC(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCn1c(C(=O)N2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C21H30ClN7O3/c1-2-29-18-16(17(24-21(22)25-18)27-9-13-32-14-10-27)23-19(29)20(30)28-5-3-15(4-6-28)26-7-11-31-12-8-26/h15H,2-14H2,1H3
InChIKeyVJXHFDCMTAMYTP-UHFFFAOYSA-N
MW463.97 g/mol
LogP1.27
Rot. Bonds4

About (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone

(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 122597664) has the molecular formula C21H30ClN7O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID122597664
Molecular FormulaC21H30ClN7O3
Molecular Weight463.97 g/mol
Exact Mass463.21
IUPAC Name(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCCn1c(C(=O)N2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C21H30ClN7O3/c1-2-29-18-16(17(24-21(22)25-18)27-9-13-32-14-10-27)23-19(29)20(30)28-5-3-15(4-6-28)26-7-11-31-12-8-26/h15H,2-14H2,1H3
InChIKeyVJXHFDCMTAMYTP-UHFFFAOYSA-N
XLogP1.27
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

4-(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)morpholine
CID 168921312
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
CID 58439142
4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
CID 59603495
4-(5-chloro-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl)piperidine-1-carboxylic acid
CID 87526359
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
4-[2-chloro-9-methyl-8-[1-(oxan-4-yl)piperidin-4-yl]oxypurin-6-yl]morpholine
CID 58054337
4-morpholin-4-ylpiperidine-1-carbonyl chloride
CID 15700344
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
CID 58439193
4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
CID 58439201
8-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58439160
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
CID 123591133

Frequently Asked Questions

What is the IUPAC name of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 122597664) is (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCn1c(C(=O)N2CCC(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is VJXHFDCMTAMYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O3/c1-2-29-18-16(17(24-21(22)25-18)27-9-13-32-14-10-27)23-19(29)20(30)28-5-3-15(4-6-28)26-7-11-31-12-8-26/h15H,2-14H2,1H3.
What are the key properties of (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone?
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 463.97 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 122597664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).