5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide

C17H17N5O2S — CID 137279897

IUPAC5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(C#CCCCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1
InChIInChI=1S/C17H17N5O2S/c18-14(23)13-8-7-11(25-13)6-4-2-1-3-5-10-9-12-15(20-10)21-17(19)22-16(12)24/h7-9H,1-3,5H2,(H2,18,23)(H4,19,20,21,22,24)
InChIKeyRXOMELCGORIWKV-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.76
Rot. Bonds5

About 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide

5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide (PubChem CID 137279897) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide
PubChem CID137279897
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(C#CCCCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1
InChIInChI=1S/C17H17N5O2S/c18-14(23)13-8-7-11(25-13)6-4-2-1-3-5-10-9-12-15(20-10)21-17(19)22-16(12)24/h7-9H,1-3,5H2,(H2,18,23)(H4,19,20,21,22,24)
InChIKeyRXOMELCGORIWKV-UHFFFAOYSA-N
XLogP1.76
TPSA130.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide?
The IUPAC name of 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide (CID 137279897) is 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide is NC(=O)c1ccc(C#CCCCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1.
What is the InChIKey of 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide?
The InChIKey is RXOMELCGORIWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c18-14(23)13-8-7-11(25-13)6-4-2-1-3-5-10-9-12-15(20-10)21-17(19)22-16(12)24/h7-9H,1-3,5H2,(H2,18,23)(H4,19,20,21,22,24).
What are the key properties of 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide?
5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)hex-1-ynyl]thiophene-2-carboxamide is sourced from PubChem (CID 137279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).