4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine

C22H19F3N6S2 — CID 143891585

About 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine

4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 143891585) has the molecular formula C22H19F3N6S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 143891585
• Molecular Formula: C22H19F3N6S2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.11
• IUPAC Name: 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: CC(C)(N)c1nc(-c2cccc(NSc3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
• InChI: InChI=1S/C22H19F3N6S2/c1-22(2,27)20-30-17(19(32-20)15-9-10-28-21(26)29-15)11-5-3-8-14(16(11)25)31-33-18-12(23)6-4-7-13(18)24/h3-10,31H,27H2,1-2H3,(H2,26,28,29)
• InChIKey: PWZUAJMNSFUROX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 143891585) is 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine is CC(C)(N)c1nc(-c2cccc(NSc3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.

What is the InChIKey of 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is PWZUAJMNSFUROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6S2/c1-22(2,27)20-30-17(19(32-20)15-9-10-28-21(26)29-15)11-5-3-8-14(16(11)25)31-33-18-12(23)6-4-7-13(18)24/h3-10,31H,27H2,1-2H3,(H2,26,28,29).

What are the key properties of 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 488.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 143891585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).