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

C28H31FN8O2S — CID 172570352

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

tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 172570352) has the molecular formula C28H31FN8O2S and a molecular weight of 562.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 172570352
• Molecular Formula: C28H31FN8O2S
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.23
• IUPAC Name: tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)n2)s1
• InChI: InChI=1S/C28H31FN8O2S/c1-17-33-24(19-6-5-7-20(30)23(19)29)25(40-17)21-10-11-31-26(34-21)35-22-9-8-18(16-32-22)36-12-14-37(15-13-36)27(38)39-28(2,3)4/h5-11,16H,12-15,30H2,1-4H3,(H,31,32,34,35)
• InChIKey: NYULNLHMABEORA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 172570352) is tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)n2)s1.

What is the InChIKey of tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is NYULNLHMABEORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2S/c1-17-33-24(19-6-5-7-20(30)23(19)29)25(40-17)21-10-11-31-26(34-21)35-22-9-8-18(16-32-22)36-12-14-37(15-13-36)27(38)39-28(2,3)4/h5-11,16H,12-15,30H2,1-4H3,(H,31,32,34,35).

What are the key properties of tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 562.68 g/mol, XLogP of 5.49, 5 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-[4-(3-amino-2-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 172570352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).