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

C27H31N7O2S — CID 171350543

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

tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 171350543) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 171350543
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1cnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
• InChI: InChI=1S/C27H31N7O2S/c1-18-14-29-25(32-24(18)20-6-7-22-21(13-20)30-17-37-22)31-23-8-5-19(15-28-23)16-33-9-11-34(12-10-33)26(35)36-27(2,3)4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,29,31,32)
• InChIKey: MFEVORGVIUXWPD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 171350543) is tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is Cc1cnc(Nc2ccc(CN3CCN(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]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is MFEVORGVIUXWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-18-14-29-25(32-24(18)20-6-7-22-21(13-20)30-17-37-22)31-23-8-5-19(15-28-23)16-33-9-11-34(12-10-33)26(35)36-27(2,3)4/h5-8,13-15,17H,9-12,16H2,1-4H3,(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]-3-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 517.66 g/mol, XLogP of 5.25, 5 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]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171350543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).