N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide

C22H28N6O2S — CID 154684759

IUPACN-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide
SMILESNc1cc(NCCCN(C=O)C2CC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C22H28N6O2S/c23-20-13-16(24-8-3-10-27(14-29)15-5-6-15)22-17(26-20)12-19(31-22)18-7-9-25-28(18)21-4-1-2-11-30-21/h7,9,12-15,21H,1-6,8,10-11H2,(H3,23,24,26)
InChIKeyDMIYSLCQAJLHEU-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.86
Rot. Bonds9

About N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide

N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide (PubChem CID 154684759) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide.

Molecular Properties

Compound NameN-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide
PubChem CID154684759
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide
SMILESNc1cc(NCCCN(C=O)C2CC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C22H28N6O2S/c23-20-13-16(24-8-3-10-27(14-29)15-5-6-15)22-17(26-20)12-19(31-22)18-7-9-25-28(18)21-4-1-2-11-30-21/h7,9,12-15,21H,1-6,8,10-11H2,(H3,23,24,26)
InChIKeyDMIYSLCQAJLHEU-UHFFFAOYSA-N
XLogP3.86
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide?
The IUPAC name of N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide (CID 154684759) is N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide.
What is the SMILES notation for N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide?
The canonical SMILES for N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide is Nc1cc(NCCCN(C=O)C2CC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide?
The InChIKey is DMIYSLCQAJLHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c23-20-13-16(24-8-3-10-27(14-29)15-5-6-15)22-17(26-20)12-19(31-22)18-7-9-25-28(18)21-4-1-2-11-30-21/h7,9,12-15,21H,1-6,8,10-11H2,(H3,23,24,26).
What are the key properties of N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide?
N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide has a molecular weight of 440.57 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-cyclopropylformamide is sourced from PubChem (CID 154684759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).