2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide

C20H21N5O2 — CID 136683512

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C20H21N5O2/c26-18(9-14-8-12-1-2-13(14)7-12)24-15-3-5-16(6-4-15)25-19-17(10-23-25)20(27)22-11-21-19/h3-6,10-14H,1-2,7-9H2,(H,24,26)(H,21,22,27)/t12-,13-,14+/m0/s1
InChIKeyRJEJOTPGKWILJZ-MELADBBJSA-N
MW363.42 g/mol
LogP2.87
Rot. Bonds4

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide (PubChem CID 136683512) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
PubChem CID136683512
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C20H21N5O2/c26-18(9-14-8-12-1-2-13(14)7-12)24-15-3-5-16(6-4-15)25-19-17(10-23-25)20(27)22-11-21-19/h3-6,10-14H,1-2,7-9H2,(H,24,26)(H,21,22,27)/t12-,13-,14+/m0/s1
InChIKeyRJEJOTPGKWILJZ-MELADBBJSA-N
XLogP2.87
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 136789630
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-chloropyrazol-1-yl)phenyl]acetamide
CID 11899499
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 7358190
2-(4-chloro-3-fluorophenyl)-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 167896175
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]acetamide
CID 126834418
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 98729953
2-(4-chlorophenyl)-2-hydroxy-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 138989700
1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135408735
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CID 47067439

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide (CID 136683512) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide is O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The InChIKey is RJEJOTPGKWILJZ-MELADBBJSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-18(9-14-8-12-1-2-13(14)7-12)24-15-3-5-16(6-4-15)25-19-17(10-23-25)20(27)22-11-21-19/h3-6,10-14H,1-2,7-9H2,(H,24,26)(H,21,22,27)/t12-,13-,14+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 136683512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).