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

C17H20N6O2S — CID 137224939

IUPAC3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESNc1nc2[nH]c(CCSCCC(=O)NCc3cccnc3)cc2c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S/c18-17-22-15-13(16(25)23-17)8-12(21-15)3-6-26-7-4-14(24)20-10-11-2-1-5-19-9-11/h1-2,5,8-9H,3-4,6-7,10H2,(H,20,24)(H4,18,21,22,23,25)
InChIKeyGOKUNWXRBKPHKL-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.21
Rot. Bonds8

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

3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 137224939) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID137224939
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESNc1nc2[nH]c(CCSCCC(=O)NCc3cccnc3)cc2c(=O)[nH]1
InChIInChI=1S/C17H20N6O2S/c18-17-22-15-13(16(25)23-17)8-12(21-15)3-6-26-7-4-14(24)20-10-11-2-1-5-19-9-11/h1-2,5,8-9H,3-4,6-7,10H2,(H,20,24)(H4,18,21,22,23,25)
InChIKeyGOKUNWXRBKPHKL-UHFFFAOYSA-N
XLogP1.21
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.21
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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Related Compounds

2-(2-aminopyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 24776678
6-[2-((E)-Styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135441367
2-Amino-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524106
Pyrrolo-pyrimidone, 18
CID 135524108
Pyrrolo-pyrimidone, 12
CID 135524115
Pyrrolo-pyrimidone, 9
CID 135524117
2-Benzyl-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524134
Pyrrolo-pyrimidone, 2
CID 135524105
Pyrrolo-pyrimidone, 11
CID 135524107
Pyrrolo-pyrimidone, 3
CID 135524114
Pyrrolo-pyrimidone, 13
CID 135524133
N-Cyclopentyl-4-[4-(4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-pyridin-2-yl]-benzamide
CID 135524139

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide (CID 137224939) is 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide is Nc1nc2[nH]c(CCSCCC(=O)NCc3cccnc3)cc2c(=O)[nH]1.
What is the InChIKey of 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is GOKUNWXRBKPHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c18-17-22-15-13(16(25)23-17)8-12(21-15)3-6-26-7-4-14(24)20-10-11-2-1-5-19-9-11/h1-2,5,8-9H,3-4,6-7,10H2,(H,20,24)(H4,18,21,22,23,25).
What are the key properties of 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 372.45 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfanyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 137224939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).