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

C27H29N7O3S — CID 171343352

IUPACtert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIInChI=1S/C27H29N7O3S/c1-17-14-29-25(32-23(17)18-5-7-21-20(13-18)30-16-38-21)31-22-8-6-19(15-28-22)24(35)33-9-11-34(12-10-33)26(36)37-27(2,3)4/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,31,32)
InChIKeyRRLZMTSNWJVIEZ-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.89
Rot. Bonds4

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

tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 171343352) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID171343352
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Nametert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIInChI=1S/C27H29N7O3S/c1-17-14-29-25(32-23(17)18-5-7-21-20(13-18)30-16-38-21)31-22-8-6-19(15-28-22)24(35)33-9-11-34(12-10-33)26(36)37-27(2,3)4/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,31,32)
InChIKeyRRLZMTSNWJVIEZ-UHFFFAOYSA-N
XLogP4.89
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.89
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)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 171343352) is tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-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)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1.
What is the InChIKey of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is RRLZMTSNWJVIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-17-14-29-25(32-23(17)18-5-7-21-20(13-18)30-16-38-21)31-22-8-6-19(15-28-22)24(35)33-9-11-34(12-10-33)26(36)37-27(2,3)4/h5-8,13-16H,9-12H2,1-4H3,(H,28,29,31,32).
What are the key properties of tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 4.89, 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)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171343352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).