2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide

C17H22N6O2S — CID 98443433

IUPAC2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
SMILESC[C@H](NC(=O)NC(=O)CSc1ncc(C#N)c(N)n1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N6O2S/c1-9(13-5-10-2-3-11(13)4-10)21-16(25)22-14(24)8-26-17-20-7-12(6-18)15(19)23-17/h7,9-11,13H,2-5,8H2,1H3,(H2,19,20,23)(H2,21,22,24,25)/t9-,10-,11-,13-/m0/s1
InChIKeyXLQQLOXIZWPXDW-ZPFDUUQYSA-N
MW374.47 g/mol
LogP1.67
Rot. Bonds5

About 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide (PubChem CID 98443433) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
PubChem CID98443433
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
SMILESC[C@H](NC(=O)NC(=O)CSc1ncc(C#N)c(N)n1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N6O2S/c1-9(13-5-10-2-3-11(13)4-10)21-16(25)22-14(24)8-26-17-20-7-12(6-18)15(19)23-17/h7,9-11,13H,2-5,8H2,1H3,(H2,19,20,23)(H2,21,22,24,25)/t9-,10-,11-,13-/m0/s1
InChIKeyXLQQLOXIZWPXDW-ZPFDUUQYSA-N
XLogP1.67
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propanamide
CID 43028551
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 129375991
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98495357
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42903493
(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
CID 8809320
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
CID 55317857
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 42928008
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-cyanoacetamide
CID 98150839
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55385660
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-cyanophenoxy)acetamide
CID 24698326
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide?
The IUPAC name of 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) is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide is C[C@H](NC(=O)NC(=O)CSc1ncc(C#N)c(N)n1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide?
The InChIKey is XLQQLOXIZWPXDW-ZPFDUUQYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-9(13-5-10-2-3-11(13)4-10)21-16(25)22-14(24)8-26-17-20-7-12(6-18)15(19)23-17/h7,9-11,13H,2-5,8H2,1H3,(H2,19,20,23)(H2,21,22,24,25)/t9-,10-,11-,13-/m0/s1.
What are the key properties of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide?
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide is sourced from PubChem (CID 98443433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).