1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C28H31N7O2S — CID 130417577

IUPAC1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)CC(=O)[C@@H]4CCCN4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C28H31N7O2S/c1-4-29-26(37)35-27-34-22-13-17(12-19(24(22)38-27)20-8-5-6-10-30-20)18-15-32-25(33-16-18)28(2,3)14-23(36)21-9-7-11-31-21/h5-6,8,10,12-13,15-16,21,31H,4,7,9,11,14H2,1-3H3,(H2,29,34,35,37)/t21-/m0/s1
InChIKeyXDVQFJYZBYYOCV-NRFANRHFSA-N
MW529.67 g/mol
LogP4.95
Rot. Bonds8

About 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 130417577) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID130417577
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Name1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)CC(=O)[C@@H]4CCCN4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C28H31N7O2S/c1-4-29-26(37)35-27-34-22-13-17(12-19(24(22)38-27)20-8-5-6-10-30-20)18-15-32-25(33-16-18)28(2,3)14-23(36)21-9-7-11-31-21/h5-6,8,10,12-13,15-16,21,31H,4,7,9,11,14H2,1-3H3,(H2,29,34,35,37)/t21-/m0/s1
InChIKeyXDVQFJYZBYYOCV-NRFANRHFSA-N
XLogP4.95
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-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-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 130417577) is 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)CC(=O)[C@@H]4CCCN4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is XDVQFJYZBYYOCV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-4-29-26(37)35-27-34-22-13-17(12-19(24(22)38-27)20-8-5-6-10-30-20)18-15-32-25(33-16-18)28(2,3)14-23(36)21-9-7-11-31-21/h5-6,8,10,12-13,15-16,21,31H,4,7,9,11,14H2,1-3H3,(H2,29,34,35,37)/t21-/m0/s1.
What are the key properties of 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 529.67 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 130417577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).