5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

C24H31N7OS — CID 162785010

IUPAC5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCn1cnc(CNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)c1
InChIInChI=1S/C24H31N7OS/c1-24(2,3)29-21-12-17(25-13-16-14-30(4)15-26-16)23-18(28-21)11-20(33-23)19-8-9-27-31(19)22-7-5-6-10-32-22/h8-9,11-12,14-15,22H,5-7,10,13H2,1-4H3,(H2,25,28,29)
InChIKeySTTUDGVMKZQUGH-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.41
Rot. Bonds6

About 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162785010) has the molecular formula C24H31N7OS and a molecular weight of 465.63 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162785010
Molecular FormulaC24H31N7OS
Molecular Weight465.63 g/mol
Exact Mass465.23
IUPAC Name5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCn1cnc(CNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)c1
InChIInChI=1S/C24H31N7OS/c1-24(2,3)29-21-12-17(25-13-16-14-30(4)15-26-16)23-18(28-21)11-20(33-23)19-8-9-27-31(19)22-7-5-6-10-32-22/h8-9,11-12,14-15,22H,5-7,10,13H2,1-4H3,(H2,25,28,29)
InChIKeySTTUDGVMKZQUGH-UHFFFAOYSA-N
XLogP5.41
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162785010) is 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is Cn1cnc(CNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)c1.
What is the InChIKey of 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is STTUDGVMKZQUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7OS/c1-24(2,3)29-21-12-17(25-13-16-14-30(4)15-26-16)23-18(28-21)11-20(33-23)19-8-9-27-31(19)22-7-5-6-10-32-22/h8-9,11-12,14-15,22H,5-7,10,13H2,1-4H3,(H2,25,28,29).
What are the key properties of 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 465.63 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-7-N-[(1-methylimidazol-4-yl)methyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162785010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).