N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide

C20H24F2N6O2S — CID 90155235

IUPACN-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3n2)ncc1C(=O)NCC(F)(F)C(C)(C)O
InChIInChI=1S/C20H24F2N6O2S/c1-11(2)26-14-7-16(27-15-6-5-13-18(28-15)31-10-25-13)23-8-12(14)17(29)24-9-20(21,22)19(3,4)30/h5-8,10-11,30H,9H2,1-4H3,(H,24,29)(H2,23,26,27,28)
InChIKeyADGGIBIBOALTKC-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.79
Rot. Bonds8

About N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide

N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide (PubChem CID 90155235) has the molecular formula C20H24F2N6O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
PubChem CID90155235
Molecular FormulaC20H24F2N6O2S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC NameN-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3n2)ncc1C(=O)NCC(F)(F)C(C)(C)O
InChIInChI=1S/C20H24F2N6O2S/c1-11(2)26-14-7-16(27-15-6-5-13-18(28-15)31-10-25-13)23-8-12(14)17(29)24-9-20(21,22)19(3,4)30/h5-8,10-11,30H,9H2,1-4H3,(H,24,29)(H2,23,26,27,28)
InChIKeyADGGIBIBOALTKC-UHFFFAOYSA-N
XLogP3.79
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide (CID 90155235) is N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncsc3n2)ncc1C(=O)NCC(F)(F)C(C)(C)O.
What is the InChIKey of N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The InChIKey is ADGGIBIBOALTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2S/c1-11(2)26-14-7-16(27-15-6-5-13-18(28-15)31-10-25-13)23-8-12(14)17(29)24-9-20(21,22)19(3,4)30/h5-8,10-11,30H,9H2,1-4H3,(H,24,29)(H2,23,26,27,28).
What are the key properties of N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).