2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide

C17H23N5OS — CID 43028551

IUPAC2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
SMILESCC(Sc1ncc(C#N)c(N)n1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H23N5OS/c1-9(14-6-11-3-4-12(14)5-11)21-16(23)10(2)24-17-20-8-13(7-18)15(19)22-17/h8-12,14H,3-6H2,1-2H3,(H,21,23)(H2,19,20,22)
InChIKeyNFWUZLAPESMRIY-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.35
Rot. Bonds5

About 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide (PubChem CID 43028551) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
PubChem CID43028551
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
SMILESCC(Sc1ncc(C#N)c(N)n1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C17H23N5OS/c1-9(14-6-11-3-4-12(14)5-11)21-16(23)10(2)24-17-20-8-13(7-18)15(19)22-17/h8-12,14H,3-6H2,1-2H3,(H,21,23)(H2,19,20,22)
InChIKeyNFWUZLAPESMRIY-UHFFFAOYSA-N
XLogP2.35
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide with MolForge

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Related Compounds

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98443433
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 42900268
methyl 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylpropanoate
CID 43022442
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98670180
(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 98679201
(2S)-2-(4-acetamidophenyl)sulfanyl-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 99846623
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98406344
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 863594
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 124828162
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98408495
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 129419226

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide (CID 43028551) is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide.
What is the SMILES notation for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The canonical SMILES for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide is CC(Sc1ncc(C#N)c(N)n1)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
The InChIKey is NFWUZLAPESMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-9(14-6-11-3-4-12(14)5-11)21-16(23)10(2)24-17-20-8-13(7-18)15(19)22-17/h8-12,14H,3-6H2,1-2H3,(H,21,23)(H2,19,20,22).
What are the key properties of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide?
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide has a molecular weight of 345.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide is sourced from PubChem (CID 43028551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).