1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea

C22H23F3N6O2S — CID 67431498

About 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea

1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea (PubChem CID 67431498) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea
• PubChem CID: 67431498
• Molecular Formula: C22H23F3N6O2S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.16
• IUPAC Name: 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
• InChI: InChI=1S/C22H23F3N6O2S/c1-12(2)28-20(32)30-15-9-13(16-11-27-18(34-16)21(33)5-3-6-21)8-14(10-15)29-19-26-7-4-17(31-19)22(23,24)25/h4,7-12,33H,3,5-6H2,1-2H3,(H,26,29,31)(H2,28,30,32)
• InChIKey: MSGRFOWEOIDBNB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 112.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea (CID 67431498) is 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.

What is the InChIKey of 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea?

The InChIKey is MSGRFOWEOIDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-12(2)28-20(32)30-15-9-13(16-11-27-18(34-16)21(33)5-3-6-21)8-14(10-15)29-19-26-7-4-17(31-19)22(23,24)25/h4,7-12,33H,3,5-6H2,1-2H3,(H,26,29,31)(H2,28,30,32).

What are the key properties of 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea?

1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea has a molecular weight of 492.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 67431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).