5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H26N6O2 — CID 136819832

IUPAC5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCc1nc2c(nnn2[C@@H]2CCCN(C(=O)C3(c4ccc(C)cc4)CC3)C2)c(=O)[nH]1
InChIInChI=1S/C22H26N6O2/c1-3-17-23-19-18(20(29)24-17)25-26-28(19)16-5-4-12-27(13-16)21(30)22(10-11-22)15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,23,24,29)/t16-/m1/s1
InChIKeyBZHKWOGNZNUWAA-MRXNPFEDSA-N
MW406.49 g/mol
LogP2.28
Rot. Bonds4

About 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136819832) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136819832
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCc1nc2c(nnn2[C@@H]2CCCN(C(=O)C3(c4ccc(C)cc4)CC3)C2)c(=O)[nH]1
InChIInChI=1S/C22H26N6O2/c1-3-17-23-19-18(20(29)24-17)25-26-28(19)16-5-4-12-27(13-16)21(30)22(10-11-22)15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,23,24,29)/t16-/m1/s1
InChIKeyBZHKWOGNZNUWAA-MRXNPFEDSA-N
XLogP2.28
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136680885
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418144
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
2-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 110214070
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418151
[1-(4-methylphenyl)cyclobutyl]-piperidin-1-ylmethanone
CID 146883856
5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135963554
3-[(4-methylphenyl)methyl]-5-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135435455
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136819832) is 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCc1nc2c(nnn2[C@@H]2CCCN(C(=O)C3(c4ccc(C)cc4)CC3)C2)c(=O)[nH]1.
What is the InChIKey of 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BZHKWOGNZNUWAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-17-23-19-18(20(29)24-17)25-26-28(19)16-5-4-12-27(13-16)21(30)22(10-11-22)15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,23,24,29)/t16-/m1/s1.
What are the key properties of 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 406.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(3R)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136819832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).