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

C26H18ClFN6O2 — CID 67044730

IUPAC2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCc1ccnc(Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)n1
InChIInChI=1S/C26H18ClFN6O2/c1-14-11-12-29-24(30-14)33-25-31-19-10-9-15(13-20(19)32-25)26(36)17-6-3-2-5-16(17)23(35)34(26)21-8-4-7-18(27)22(21)28/h2-13,36H,1H3,(H2,29,30,31,32,33)
InChIKeyDMQGKQJURGZOPC-UHFFFAOYSA-N
MW500.92 g/mol
LogP5.05
Rot. Bonds4

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

2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67044730) has the molecular formula C26H18ClFN6O2 and a molecular weight of 500.92 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67044730
Molecular FormulaC26H18ClFN6O2
Molecular Weight500.92 g/mol
Exact Mass500.12
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCc1ccnc(Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)n1
InChIInChI=1S/C26H18ClFN6O2/c1-14-11-12-29-24(30-14)33-25-31-19-10-9-15(13-20(19)32-25)26(36)17-6-3-2-5-16(17)23(35)34(26)21-8-4-7-18(27)22(21)28/h2-13,36H,1H3,(H2,29,30,31,32,33)
InChIKeyDMQGKQJURGZOPC-UHFFFAOYSA-N
XLogP5.05
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-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-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one (CID 67044730) is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-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-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-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one is Cc1ccnc(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-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is DMQGKQJURGZOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O2/c1-14-11-12-29-24(30-14)33-25-31-19-10-9-15(13-20(19)32-25)26(36)17-6-3-2-5-16(17)23(35)34(26)21-8-4-7-18(27)22(21)28/h2-13,36H,1H3,(H2,29,30,31,32,33).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one?
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 500.92 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-[(4-methylpyrimidin-2-yl)amino]-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67044730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).