3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C27H25N7O2S — CID 170574319

IUPAC3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCC(Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H25N7O2S/c1-16(23-30-19-8-3-4-9-20(19)31-23)29-26-28-12-10-21(33-26)22-15-37-24(32-22)17-6-5-7-18(14-17)27(36)11-13-34(2)25(27)35/h3-10,12,14-16,36H,11,13H2,1-2H3,(H,30,31)(H,28,29,33)
InChIKeyUSVVTJFOYJZMHI-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.37
Rot. Bonds6

About 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170574319) has the molecular formula C27H25N7O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170574319
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC Name3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCC(Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H25N7O2S/c1-16(23-30-19-8-3-4-9-20(19)31-23)29-26-28-12-10-21(33-26)22-15-37-24(32-22)17-6-5-7-18(14-17)27(36)11-13-34(2)25(27)35/h3-10,12,14-16,36H,11,13H2,1-2H3,(H,30,31)(H,28,29,33)
InChIKeyUSVVTJFOYJZMHI-UHFFFAOYSA-N
XLogP4.37
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170574319) is 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CC(Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is USVVTJFOYJZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-16(23-30-19-8-3-4-9-20(19)31-23)29-26-28-12-10-21(33-26)22-15-37-24(32-22)17-6-5-7-18(14-17)27(36)11-13-34(2)25(27)35/h3-10,12,14-16,36H,11,13H2,1-2H3,(H,30,31)(H,28,29,33).
What are the key properties of 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 511.61 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[1-(1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170574319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).