1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one

C25H34N6O2S — CID 154684718

IUPAC1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one
SMILESCC(C)(C)Nc1cc(NCCN2CCCC2=O)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C25H34N6O2S/c1-25(2,3)29-21-16-17(26-11-13-30-12-6-7-22(30)32)24-18(28-21)15-20(34-24)19-9-10-27-31(19)23-8-4-5-14-33-23/h9-10,15-16,23H,4-8,11-14H2,1-3H3,(H2,26,28,29)
InChIKeyARUCEOOEVJYWKL-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.10
Rot. Bonds7

About 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one

1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one (PubChem CID 154684718) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one
PubChem CID154684718
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one
SMILESCC(C)(C)Nc1cc(NCCN2CCCC2=O)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C25H34N6O2S/c1-25(2,3)29-21-16-17(26-11-13-30-12-6-7-22(30)32)24-18(28-21)15-20(34-24)19-9-10-27-31(19)23-8-4-5-14-33-23/h9-10,15-16,23H,4-8,11-14H2,1-3H3,(H2,26,28,29)
InChIKeyARUCEOOEVJYWKL-UHFFFAOYSA-N
XLogP5.10
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one (CID 154684718) is 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one is CC(C)(C)Nc1cc(NCCN2CCCC2=O)c2sc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one?
The InChIKey is ARUCEOOEVJYWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-25(2,3)29-21-16-17(26-11-13-30-12-6-7-22(30)32)24-18(28-21)15-20(34-24)19-9-10-27-31(19)23-8-4-5-14-33-23/h9-10,15-16,23H,4-8,11-14H2,1-3H3,(H2,26,28,29).
What are the key properties of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one?
1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one has a molecular weight of 482.65 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 154684718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).