4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine

C26H28F3N7OS — CID 58691389

About 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine

4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine (PubChem CID 58691389) has the molecular formula C26H28F3N7OS and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
• PubChem CID: 58691389
• Molecular Formula: C26H28F3N7OS
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
• SMILES: CC(C)CN1CCC[C@H]1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3sc(N)nc23)ncn1
• InChI: InChI=1S/C26H28F3N7OS/c1-15(2)13-36-10-4-5-16(36)12-31-24-17(8-9-21(34-24)26(27,28)29)18-11-22(33-14-32-18)37-19-6-3-7-20-23(19)35-25(30)38-20/h3,6-9,11,14-16H,4-5,10,12-13H2,1-2H3,(H2,30,35)(H,31,34)/t16-/m0/s1
• InChIKey: OVSNFFODGKRPOL-INIZCTEOSA-N
• XLogP: 6.07
• TPSA: 102.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine (CID 58691389) is 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine is CC(C)CN1CCC[C@H]1CNc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3sc(N)nc23)ncn1.

What is the InChIKey of 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?

The InChIKey is OVSNFFODGKRPOL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F3N7OS/c1-15(2)13-36-10-4-5-16(36)12-31-24-17(8-9-21(34-24)26(27,28)29)18-11-22(33-14-32-18)37-19-6-3-7-20-23(19)35-25(30)38-20/h3,6-9,11,14-16H,4-5,10,12-13H2,1-2H3,(H2,30,35)(H,31,34)/t16-/m0/s1.

What are the key properties of 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?

4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine has a molecular weight of 543.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58691389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).