2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide

C20H31ClN8O2 — CID 58439145

IUPAC2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCCn1c(CN2CCN(C(C)(C)C(N)=O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C20H31ClN8O2/c1-4-29-14(13-26-5-7-28(8-6-26)20(2,3)18(22)30)23-15-16(24-19(21)25-17(15)29)27-9-11-31-12-10-27/h4-13H2,1-3H3,(H2,22,30)
InChIKeyABWYTVHKVWDTBB-UHFFFAOYSA-N
MW450.98 g/mol
LogP0.72
Rot. Bonds6

About 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 58439145) has the molecular formula C20H31ClN8O2 and a molecular weight of 450.98 g/mol. Its IUPAC name is 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
PubChem CID58439145
Molecular FormulaC20H31ClN8O2
Molecular Weight450.98 g/mol
Exact Mass450.23
IUPAC Name2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCCn1c(CN2CCN(C(C)(C)C(N)=O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C20H31ClN8O2/c1-4-29-14(13-26-5-7-28(8-6-26)20(2,3)18(22)30)23-15-16(24-19(21)25-17(15)29)27-9-11-31-12-10-27/h4-13H2,1-3H3,(H2,22,30)
InChIKeyABWYTVHKVWDTBB-UHFFFAOYSA-N
XLogP0.72
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.98
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide (CID 58439145) is 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide is CCn1c(CN2CCN(C(C)(C)C(N)=O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is ABWYTVHKVWDTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN8O2/c1-4-29-14(13-26-5-7-28(8-6-26)20(2,3)18(22)30)23-15-16(24-19(21)25-17(15)29)27-9-11-31-12-10-27/h4-13H2,1-3H3,(H2,22,30).
What are the key properties of 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide?
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 450.98 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 58439145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).