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

C30H35FN8O2S — CID 169073887

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

tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 169073887) has the molecular formula C30H35FN8O2S and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 169073887
• Molecular Formula: C30H35FN8O2S
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.26
• IUPAC Name: tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C30H35FN8O2S/c1-30(2,3)41-29(40)39-14-12-38(13-15-39)21-9-11-25(32-17-21)36-27-33-18-22(31)26(37-27)19-8-10-23-24(16-19)42-28(35-23)34-20-6-4-5-7-20/h8-11,16-18,20H,4-7,12-15H2,1-3H3,(H,34,35)(H,32,33,36,37)
• InChIKey: XWBPXBNSMOXMLC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	6.44
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]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 169073887) is tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]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]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(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]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is XWBPXBNSMOXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2S/c1-30(2,3)41-29(40)39-14-12-38(13-15-39)21-9-11-25(32-17-21)36-27-33-18-22(31)26(37-27)19-8-10-23-24(16-19)42-28(35-23)34-20-6-4-5-7-20/h8-11,16-18,20H,4-7,12-15H2,1-3H3,(H,34,35)(H,32,33,36,37).

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

tert-butyl 4-[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 6.44, 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]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).