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

C31H35FN8O3S — CID 169073865

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

tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 169073865) has the molecular formula C31H35FN8O3S and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 169073865
• Molecular Formula: C31H35FN8O3S
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.25
• IUPAC Name: tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C31H35FN8O3S/c1-31(2,3)43-30(42)40-14-12-39(13-15-40)27(41)20-9-11-25(33-17-20)37-28-34-18-22(32)26(38-28)19-8-10-23-24(16-19)44-29(36-23)35-21-6-4-5-7-21/h8-11,16-18,21H,4-7,12-15H2,1-3H3,(H,35,36)(H,33,34,37,38)
• InChIKey: ACCOQUITGBZNIB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-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-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 169073865) is tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is ACCOQUITGBZNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O3S/c1-31(2,3)43-30(42)40-14-12-39(13-15-40)27(41)20-9-11-25(33-17-20)37-28-34-18-22(32)26(38-28)19-8-10-23-24(16-19)44-29(36-23)35-21-6-4-5-7-21/h8-11,16-18,21H,4-7,12-15H2,1-3H3,(H,35,36)(H,33,34,37,38).

What are the key properties of tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).