3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide

C25H32F3N7OS — CID 118710469

IUPAC3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3sc4ncccc4c3N)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H32F3N7OS/c1-24(2,3)23-32-17(25(26,27)28)15-18(33-23)35-13-11-34(12-14-35)10-5-4-8-30-21(36)20-19(29)16-7-6-9-31-22(16)37-20/h6-7,9,15H,4-5,8,10-14,29H2,1-3H3,(H,30,36)
InChIKeyIVVUETVVMPRMEL-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.32
Rot. Bonds7

About 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 118710469) has the molecular formula C25H32F3N7OS and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID118710469
Molecular FormulaC25H32F3N7OS
Molecular Weight535.64 g/mol
Exact Mass535.23
IUPAC Name3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3sc4ncccc4c3N)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H32F3N7OS/c1-24(2,3)23-32-17(25(26,27)28)15-18(33-23)35-13-11-34(12-14-35)10-5-4-8-30-21(36)20-19(29)16-7-6-9-31-22(16)37-20/h6-7,9,15H,4-5,8,10-14,29H2,1-3H3,(H,30,36)
InChIKeyIVVUETVVMPRMEL-UHFFFAOYSA-N
XLogP4.32
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide (CID 118710469) is 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3sc4ncccc4c3N)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is IVVUETVVMPRMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7OS/c1-24(2,3)23-32-17(25(26,27)28)15-18(33-23)35-13-11-34(12-14-35)10-5-4-8-30-21(36)20-19(29)16-7-6-9-31-22(16)37-20/h6-7,9,15H,4-5,8,10-14,29H2,1-3H3,(H,30,36).
What are the key properties of 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118710469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).