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

C28H33N7O3S — CID 71765203

IUPAC1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(C)(O)C4)ccn3)c2s1
InChIInChI=1S/C28H33N7O3S/c1-5-29-25(36)34-26-33-22-12-18(19-13-31-24(32-14-19)27(2,3)37)11-20(23(22)39-26)21-10-17(6-8-30-21)15-35-9-7-28(4,38)16-35/h6,8,10-14,37-38H,5,7,9,15-16H2,1-4H3,(H2,29,33,34,36)
InChIKeyMCUQIJBJHGAQSI-UHFFFAOYSA-N
MW547.69 g/mol
LogP4.14
Rot. Bonds7

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

1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 71765203) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID71765203
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Name1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(C)(O)C4)ccn3)c2s1
InChIInChI=1S/C28H33N7O3S/c1-5-29-25(36)34-26-33-22-12-18(19-13-31-24(32-14-19)27(2,3)37)11-20(23(22)39-26)21-10-17(6-8-30-21)15-35-9-7-28(4,38)16-35/h6,8,10-14,37-38H,5,7,9,15-16H2,1-4H3,(H2,29,33,34,36)
InChIKeyMCUQIJBJHGAQSI-UHFFFAOYSA-N
XLogP4.14
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 71765203) is 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(C)(O)C4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is MCUQIJBJHGAQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-5-29-25(36)34-26-33-22-12-18(19-13-31-24(32-14-19)27(2,3)37)11-20(23(22)39-26)21-10-17(6-8-30-21)15-35-9-7-28(4,38)16-35/h6,8,10-14,37-38H,5,7,9,15-16H2,1-4H3,(H2,29,33,34,36).
What are the key properties of 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 547.69 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).