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

C25H33F2N5OS — CID 162785034

IUPAC5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCC(C)(C)Nc1cc(NC2CCC(F)(F)CC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C25H33F2N5OS/c1-24(2,3)31-21-15-18(29-16-7-10-25(26,27)11-8-16)23-17(30-21)14-20(34-23)19-9-12-28-32(19)22-6-4-5-13-33-22/h9,12,14-16,22H,4-8,10-11,13H2,1-3H3,(H2,29,30,31)
InChIKeyDEEROLKBMDLBMK-UHFFFAOYSA-N
MW489.64 g/mol
LogP7.06
Rot. Bonds5

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

5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162785034) has the molecular formula C25H33F2N5OS and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162785034
Molecular FormulaC25H33F2N5OS
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Name5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCC(C)(C)Nc1cc(NC2CCC(F)(F)CC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C25H33F2N5OS/c1-24(2,3)31-21-15-18(29-16-7-10-25(26,27)11-8-16)23-17(30-21)14-20(34-23)19-9-12-28-32(19)22-6-4-5-13-33-22/h9,12,14-16,22H,4-8,10-11,13H2,1-3H3,(H2,29,30,31)
InChIKeyDEEROLKBMDLBMK-UHFFFAOYSA-N
XLogP7.06
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162785034) is 5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is CC(C)(C)Nc1cc(NC2CCC(F)(F)CC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of 5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is DEEROLKBMDLBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5OS/c1-24(2,3)31-21-15-18(29-16-7-10-25(26,27)11-8-16)23-17(30-21)14-20(34-23)19-9-12-28-32(19)22-6-4-5-13-33-22/h9,12,14-16,22H,4-8,10-11,13H2,1-3H3,(H2,29,30,31).
What are the key properties of 5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 489.64 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162785034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).