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

C27H28FN7O3S — CID 169073904

IUPACtert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C27H28FN7O3S/c1-16-31-20-7-5-17(13-21(20)39-16)23-19(28)15-30-25(33-23)32-22-8-6-18(14-29-22)24(36)34-9-11-35(12-10-34)26(37)38-27(2,3)4/h5-8,13-15H,9-12H2,1-4H3,(H,29,30,32,33)
InChIKeyBMGAEQFSDVAGHR-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.03
Rot. Bonds4

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

tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 169073904) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID169073904
Molecular FormulaC27H28FN7O3S
Molecular Weight549.63 g/mol
Exact Mass549.20
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C27H28FN7O3S/c1-16-31-20-7-5-17(13-21(20)39-16)23-19(28)15-30-25(33-23)32-22-8-6-18(14-29-22)24(36)34-9-11-35(12-10-34)26(37)38-27(2,3)4/h5-8,13-15H,9-12H2,1-4H3,(H,29,30,32,33)
InChIKeyBMGAEQFSDVAGHR-UHFFFAOYSA-N
XLogP5.03
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.03
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-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 169073904) is tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BMGAEQFSDVAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-16-31-20-7-5-17(13-21(20)39-16)23-19(28)15-30-25(33-23)32-22-8-6-18(14-29-22)24(36)34-9-11-35(12-10-34)26(37)38-27(2,3)4/h5-8,13-15H,9-12H2,1-4H3,(H,29,30,32,33).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 5.03, 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-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).