4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine

C31H38FN9S2 — CID 172569678

About 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine

4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 172569678) has the molecular formula C31H38FN9S2 and a molecular weight of 619.84 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 172569678
• Molecular Formula: C31H38FN9S2
• Molecular Weight: 619.84 g/mol
• Exact Mass: 619.27
• IUPAC Name: 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: CCN(C)SNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4C5CCC4CNC5)cn3)n2)c1F
• InChI: InChI=1S/C31H38FN9S2/c1-6-40(5)43-39-23-9-7-8-22(26(23)32)27-28(42-29(38-27)31(2,3)4)24-14-15-34-30(36-24)37-25-13-12-21(18-35-25)41-19-10-11-20(41)17-33-16-19/h7-9,12-15,18-20,33,39H,6,10-11,16-17H2,1-5H3,(H,34,35,36,37)
• InChIKey: KFBOZTYYMJDQFN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 94.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.84
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine (CID 172569678) is 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine is CCN(C)SNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4C5CCC4CNC5)cn3)n2)c1F.

What is the InChIKey of 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is KFBOZTYYMJDQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN9S2/c1-6-40(5)43-39-23-9-7-8-22(26(23)32)27-28(42-29(38-27)31(2,3)4)24-14-15-34-30(36-24)37-25-13-12-21(18-35-25)41-19-10-11-20(41)17-33-16-19/h7-9,12-15,18-20,33,39H,6,10-11,16-17H2,1-5H3,(H,34,35,36,37).

What are the key properties of 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine?

4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 619.84 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[3-[[ethyl(methyl)amino]sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]-N-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 172569678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).