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

C30H35FN8O3S — CID 169073879

IUPACtert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C30H35FN8O3S/c1-6-37(7-2)28-34-22-10-8-19(16-23(22)43-28)25-21(31)18-33-27(36-25)35-24-11-9-20(17-32-24)26(40)38-12-14-39(15-13-38)29(41)42-30(3,4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H,32,33,35,36)
InChIKeyNPQSOFKMVBBVFF-UHFFFAOYSA-N
MW606.73 g/mol
LogP5.57
Rot. Bonds7

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

tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 169073879) has the molecular formula C30H35FN8O3S and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID169073879
Molecular FormulaC30H35FN8O3S
Molecular Weight606.73 g/mol
Exact Mass606.25
IUPAC Nametert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIInChI=1S/C30H35FN8O3S/c1-6-37(7-2)28-34-22-10-8-19(16-23(22)43-28)25-21(31)18-33-27(36-25)35-24-11-9-20(17-32-24)26(40)38-12-14-39(15-13-38)29(41)42-30(3,4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H,32,33,35,36)
InChIKeyNPQSOFKMVBBVFF-UHFFFAOYSA-N
XLogP5.57
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 169073879) is tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1.
What is the InChIKey of tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is NPQSOFKMVBBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3S/c1-6-37(7-2)28-34-22-10-8-19(16-23(22)43-28)25-21(31)18-33-27(36-25)35-24-11-9-20(17-32-24)26(40)38-12-14-39(15-13-38)29(41)42-30(3,4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H,32,33,35,36).
What are the key properties of tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).