1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone

C23H31N5O — CID 146114353

IUPAC1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone
SMILESCN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)Cc1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C23H31N5O/c1-22(2,3)17-7-5-16(6-8-17)11-20(29)28-14-23(15-28)13-27(4)12-18(23)19-9-10-25-21(24)26-19/h5-10,18H,11-15H2,1-4H3,(H2,24,25,26)
InChIKeyYRMLFSMEENFMEJ-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.46
Rot. Bonds3

About 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone

1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone (PubChem CID 146114353) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone
PubChem CID146114353
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone
SMILESCN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)Cc1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C23H31N5O/c1-22(2,3)17-7-5-16(6-8-17)11-20(29)28-14-23(15-28)13-27(4)12-18(23)19-9-10-25-21(24)26-19/h5-10,18H,11-15H2,1-4H3,(H2,24,25,26)
InChIKeyYRMLFSMEENFMEJ-UHFFFAOYSA-N
XLogP2.46
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[2-(dimethylamino)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(5-hydroxy-3-pyridinyl)ethanone
CID 146114446
[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone
CID 146114344
1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-(1H-pyrazol-4-yl)ethanone
CID 167834086
1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone
CID 95844946
1-[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]pent-4-en-1-one
CID 146114499
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95817631
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 95841354
1-[3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110269883
[7-methyl-5-(2-morpholin-4-ylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octan-2-yl]-(1-methylpyrrol-3-yl)methanone
CID 167865771
2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836
[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-(5-tert-butyl-1,3-oxazol-2-yl)methanone
CID 146104114

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone (CID 146114353) is 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone is CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)Cc1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone?
The InChIKey is YRMLFSMEENFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-22(2,3)17-7-5-16(6-8-17)11-20(29)28-14-23(15-28)13-27(4)12-18(23)19-9-10-25-21(24)26-19/h5-10,18H,11-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone?
1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone has a molecular weight of 393.54 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 146114353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).