tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

C26H27N7O3S — CID 171346052

IUPACtert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)33-12-10-32(11-13-33)23(34)18-5-7-22(28-15-18)31-24-27-9-8-19(30-24)17-4-6-21-20(14-17)29-16-37-21/h4-9,14-16H,10-13H2,1-3H3,(H,27,28,30,31)
InChIKeySDSYRSVHFDEXHJ-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 171346052) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID171346052
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Nametert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)33-12-10-32(11-13-33)23(34)18-5-7-22(28-15-18)31-24-27-9-8-19(30-24)17-4-6-21-20(14-17)29-16-37-21/h4-9,14-16H,10-13H2,1-3H3,(H,27,28,30,31)
InChIKeySDSYRSVHFDEXHJ-UHFFFAOYSA-N
XLogP4.58
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 171346052) is tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is SDSYRSVHFDEXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)33-12-10-32(11-13-33)23(34)18-5-7-22(28-15-18)31-24-27-9-8-19(30-24)17-4-6-21-20(14-17)29-16-37-21/h4-9,14-16H,10-13H2,1-3H3,(H,27,28,30,31).
What are the key properties of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171346052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).