1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

C27H31N7O3S — CID 118709857

About 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118709857) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118709857
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](O)C4)ccn3)c2s1
• InChI: InChI=1S/C27H31N7O3S/c1-4-28-25(36)33-26-32-22-11-17(18-12-30-24(31-13-18)27(2,3)37)10-20(23(22)38-26)21-9-16(5-7-29-21)14-34-8-6-19(35)15-34/h5,7,9-13,19,35,37H,4,6,8,14-15H2,1-3H3,(H2,28,32,33,36)/t19-/m1/s1
• InChIKey: QOHZXZWNMWSGLM-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 136.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 118709857) is 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](O)C4)ccn3)c2s1.

What is the InChIKey of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is QOHZXZWNMWSGLM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-4-28-25(36)33-26-32-22-11-17(18-12-30-24(31-13-18)27(2,3)37)10-20(23(22)38-26)21-9-16(5-7-29-21)14-34-8-6-19(35)15-34/h5,7,9-13,19,35,37H,4,6,8,14-15H2,1-3H3,(H2,28,32,33,36)/t19-/m1/s1.

What are the key properties of 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 533.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118709857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).