(2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one

C17H22N8O2 — CID 164630536

IUPAC(2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(CN2CCN(C(=O)[C@H](C)n3cnc4c(N)ncnc43)CC2)on1
InChIInChI=1S/C17H22N8O2/c1-11-7-13(27-22-11)8-23-3-5-24(6-4-23)17(26)12(2)25-10-21-14-15(18)19-9-20-16(14)25/h7,9-10,12H,3-6,8H2,1-2H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyCCQOMDOFIPBBOU-LBPRGKRZSA-N
MW370.42 g/mol
LogP0.61
Rot. Bonds4

About (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one

(2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 164630536) has the molecular formula C17H22N8O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID164630536
Molecular FormulaC17H22N8O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(CN2CCN(C(=O)[C@H](C)n3cnc4c(N)ncnc43)CC2)on1
InChIInChI=1S/C17H22N8O2/c1-11-7-13(27-22-11)8-23-3-5-24(6-4-23)17(26)12(2)25-10-21-14-15(18)19-9-20-16(14)25/h7,9-10,12H,3-6,8H2,1-2H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyCCQOMDOFIPBBOU-LBPRGKRZSA-N
XLogP0.61
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118335018
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-{methyl[(3-methylisoxazol-5-yl)methyl]amino}-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819386
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)acetamide
CID 53588490
(5-methyl-1,2-oxazol-3-yl)-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97467411
(5-methyl-1,2-oxazol-3-yl)-[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97467457
6-Chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine
CID 156022481
9-[(3-Tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloropurin-2-amine
CID 156022482
3-[[4-[(5,7-Dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 56810202
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine
CID 119041070
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 118961387
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide
CID 118970491
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 146223332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one (CID 164630536) is (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one is Cc1cc(CN2CCN(C(=O)[C@H](C)n3cnc4c(N)ncnc43)CC2)on1.
What is the InChIKey of (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is CCQOMDOFIPBBOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N8O2/c1-11-7-13(27-22-11)8-23-3-5-24(6-4-23)17(26)12(2)25-10-21-14-15(18)19-9-20-16(14)25/h7,9-10,12H,3-6,8H2,1-2H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
(2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 370.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-aminopurin-9-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 164630536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).