5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide

C13H14N6OS — CID 47061394

IUPAC5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCNc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C13H14N6OS/c1-8-6-10(19-18-8)12(20)15-4-3-14-11-9-2-5-21-13(9)17-7-16-11/h2,5-7H,3-4H2,1H3,(H,15,20)(H,18,19)(H,14,16,17)
InChIKeyRVBRNGSUYLYBMU-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.56
Rot. Bonds5

About 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide

5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 47061394) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID47061394
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCNc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C13H14N6OS/c1-8-6-10(19-18-8)12(20)15-4-3-14-11-9-2-5-21-13(9)17-7-16-11/h2,5-7H,3-4H2,1H3,(H,15,20)(H,18,19)(H,14,16,17)
InChIKeyRVBRNGSUYLYBMU-UHFFFAOYSA-N
XLogP1.56
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.56
H-Bond Donors ≤ 53
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 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide (CID 47061394) is 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCCNc2ncnc3sccc23)n[nH]1.
What is the InChIKey of 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is RVBRNGSUYLYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-8-6-10(19-18-8)12(20)15-4-3-14-11-9-2-5-21-13(9)17-7-16-11/h2,5-7H,3-4H2,1H3,(H,15,20)(H,18,19)(H,14,16,17).
What are the key properties of 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide?
5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 47061394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).