2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide

C16H18N6O2S — CID 137224953

IUPAC2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESNc1nc2[nH]c(CCSCC(=O)NCc3ccccn3)cc2c(=O)[nH]1
InChIInChI=1S/C16H18N6O2S/c17-16-21-14-12(15(24)22-16)7-10(20-14)4-6-25-9-13(23)19-8-11-3-1-2-5-18-11/h1-3,5,7H,4,6,8-9H2,(H,19,23)(H4,17,20,21,22,24)
InChIKeyFJKBCVWRRBGHQL-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.82
Rot. Bonds7

About 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide

2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 137224953) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID137224953
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESNc1nc2[nH]c(CCSCC(=O)NCc3ccccn3)cc2c(=O)[nH]1
InChIInChI=1S/C16H18N6O2S/c17-16-21-14-12(15(24)22-16)7-10(20-14)4-6-25-9-13(23)19-8-11-3-1-2-5-18-11/h1-3,5,7H,4,6,8-9H2,(H,19,23)(H4,17,20,21,22,24)
InChIKeyFJKBCVWRRBGHQL-UHFFFAOYSA-N
XLogP0.82
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 137224953) is 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide is Nc1nc2[nH]c(CCSCC(=O)NCc3ccccn3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is FJKBCVWRRBGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c17-16-21-14-12(15(24)22-16)7-10(20-14)4-6-25-9-13(23)19-8-11-3-1-2-5-18-11/h1-3,5,7H,4,6,8-9H2,(H,19,23)(H4,17,20,21,22,24).
What are the key properties of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 358.43 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 137224953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).