tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane

C26H28Cl2N6O4S — CID 161127573

IUPACtert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane
SMILESC1COCCO1.Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(NC(=O)OC(C)(C)C)cc4Cl)sc23)ncn1
InChIInChI=1S/C22H20Cl2N6O2S.C4H8O2/c1-11-7-16(27-10-26-11)30-19-18-15(5-6-25-19)29-20(33-18)17-13(23)8-12(9-14(17)24)28-21(31)32-22(2,3)4;1-2-6-4-3-5-1/h5-10H,1-4H3,(H,28,31)(H,25,26,27,30);1-4H2
InChIKeyULTIVSGORRNOBS-UHFFFAOYSA-N
MW591.52 g/mol
LogP6.89
Rot. Bonds4

About tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane

tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane (PubChem CID 161127573) has the molecular formula C26H28Cl2N6O4S and a molecular weight of 591.52 g/mol. Its IUPAC name is tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane.

Molecular Properties

Compound Nametert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane
PubChem CID161127573
Molecular FormulaC26H28Cl2N6O4S
Molecular Weight591.52 g/mol
Exact Mass590.13
IUPAC Nametert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane
SMILESC1COCCO1.Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(NC(=O)OC(C)(C)C)cc4Cl)sc23)ncn1
InChIInChI=1S/C22H20Cl2N6O2S.C4H8O2/c1-11-7-16(27-10-26-11)30-19-18-15(5-6-25-19)29-20(33-18)17-13(23)8-12(9-14(17)24)28-21(31)32-22(2,3)4;1-2-6-4-3-5-1/h5-10H,1-4H3,(H,28,31)(H,25,26,27,30);1-4H2
InChIKeyULTIVSGORRNOBS-UHFFFAOYSA-N
XLogP6.89
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane?
The IUPAC name of tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane (CID 161127573) is tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane.
What is the SMILES notation for tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane?
The canonical SMILES for tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane is C1COCCO1.Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(NC(=O)OC(C)(C)C)cc4Cl)sc23)ncn1.
What is the InChIKey of tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane?
The InChIKey is ULTIVSGORRNOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O2S.C4H8O2/c1-11-7-16(27-10-26-11)30-19-18-15(5-6-25-19)29-20(33-18)17-13(23)8-12(9-14(17)24)28-21(31)32-22(2,3)4;1-2-6-4-3-5-1/h5-10H,1-4H3,(H,28,31)(H,25,26,27,30);1-4H2.
What are the key properties of tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane?
tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane has a molecular weight of 591.52 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dichloro-4-[4-[(6-methylpyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]carbamate;1,4-dioxane is sourced from PubChem (CID 161127573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).