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

C25H36N6O2S — CID 154684763

IUPACN-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)CCNc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
InChIInChI=1S/C25H36N6O2S/c1-6-22(32)30(5)13-12-26-17-16-21(29-25(2,3)4)28-18-15-20(34-24(17)18)19-10-11-27-31(19)23-9-7-8-14-33-23/h10-11,15-16,23H,6-9,12-14H2,1-5H3,(H2,26,28,29)
InChIKeyMUXLXUINDNBZNK-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.35
Rot. Bonds8

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

N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide (PubChem CID 154684763) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide
PubChem CID154684763
Molecular FormulaC25H36N6O2S
Molecular Weight484.67 g/mol
Exact Mass484.26
IUPAC NameN-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)CCNc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
InChIInChI=1S/C25H36N6O2S/c1-6-22(32)30(5)13-12-26-17-16-21(29-25(2,3)4)28-18-15-20(34-24(17)18)19-10-11-27-31(19)23-9-7-8-14-33-23/h10-11,15-16,23H,6-9,12-14H2,1-5H3,(H2,26,28,29)
InChIKeyMUXLXUINDNBZNK-UHFFFAOYSA-N
XLogP5.35
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide?
The IUPAC name of N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide (CID 154684763) is N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide?
The canonical SMILES for N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide is CCC(=O)N(C)CCNc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.
What is the InChIKey of N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide?
The InChIKey is MUXLXUINDNBZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c1-6-22(32)30(5)13-12-26-17-16-21(29-25(2,3)4)28-18-15-20(34-24(17)18)19-10-11-27-31(19)23-9-7-8-14-33-23/h10-11,15-16,23H,6-9,12-14H2,1-5H3,(H2,26,28,29).
What are the key properties of N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide?
N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide has a molecular weight of 484.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 154684763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).