2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one

C27H20ClFN6O3 — CID 67044595

IUPAC2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCOc1cc(C)nc(Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)n1
InChIInChI=1S/C27H20ClFN6O3/c1-14-12-22(38-2)33-25(30-14)34-26-31-19-11-10-15(13-20(19)32-26)27(37)17-7-4-3-6-16(17)24(36)35(27)21-9-5-8-18(28)23(21)29/h3-13,37H,1-2H3,(H2,30,31,32,33,34)
InChIKeyWGFFONKLSSVBRN-UHFFFAOYSA-N
MW530.95 g/mol
LogP5.06
Rot. Bonds5

About 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one

2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67044595) has the molecular formula C27H20ClFN6O3 and a molecular weight of 530.95 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67044595
Molecular FormulaC27H20ClFN6O3
Molecular Weight530.95 g/mol
Exact Mass530.13
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCOc1cc(C)nc(Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)n1
InChIInChI=1S/C27H20ClFN6O3/c1-14-12-22(38-2)33-25(30-14)34-26-31-19-11-10-15(13-20(19)32-26)27(37)17-7-4-3-6-16(17)24(36)35(27)21-9-5-8-18(28)23(21)29/h3-13,37H,1-2H3,(H2,30,31,32,33,34)
InChIKeyWGFFONKLSSVBRN-UHFFFAOYSA-N
XLogP5.06
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.95
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one (CID 67044595) is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one is COc1cc(C)nc(Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)n1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is WGFFONKLSSVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O3/c1-14-12-22(38-2)33-25(30-14)34-26-31-19-11-10-15(13-20(19)32-26)27(37)17-7-4-3-6-16(17)24(36)35(27)21-9-5-8-18(28)23(21)29/h3-13,37H,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one?
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 530.95 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67044595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).