7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline

C27H22FN5S — CID 145036360

IUPAC7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline
SMILESCc1ccc(-c2ccc(C)c3nc(C4=NCNc5cc(F)c(-c6cnccc6C)cc54)[nH]c23)s1
InChIInChI=1S/C27H22FN5S/c1-14-8-9-29-12-20(14)18-10-19-22(11-21(18)28)30-13-31-26(19)27-32-24-15(2)4-6-17(25(24)33-27)23-7-5-16(3)34-23/h4-12,30H,13H2,1-3H3,(H,32,33)
InChIKeyXSXPXMTXODGBDW-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.64
Rot. Bonds3

About 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline

7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline (PubChem CID 145036360) has the molecular formula C27H22FN5S and a molecular weight of 467.57 g/mol. Its IUPAC name is 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline.

Molecular Properties

Compound Name7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline
PubChem CID145036360
Molecular FormulaC27H22FN5S
Molecular Weight467.57 g/mol
Exact Mass467.16
IUPAC Name7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline
SMILESCc1ccc(-c2ccc(C)c3nc(C4=NCNc5cc(F)c(-c6cnccc6C)cc54)[nH]c23)s1
InChIInChI=1S/C27H22FN5S/c1-14-8-9-29-12-20(14)18-10-19-22(11-21(18)28)30-13-31-26(19)27-32-24-15(2)4-6-17(25(24)33-27)23-7-5-16(3)34-23/h4-12,30H,13H2,1-3H3,(H,32,33)
InChIKeyXSXPXMTXODGBDW-UHFFFAOYSA-N
XLogP6.64
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline?
The IUPAC name of 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline (CID 145036360) is 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline.
What is the SMILES notation for 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline?
The canonical SMILES for 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline is Cc1ccc(-c2ccc(C)c3nc(C4=NCNc5cc(F)c(-c6cnccc6C)cc54)[nH]c23)s1.
What is the InChIKey of 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline?
The InChIKey is XSXPXMTXODGBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5S/c1-14-8-9-29-12-20(14)18-10-19-22(11-21(18)28)30-13-31-26(19)27-32-24-15(2)4-6-17(25(24)33-27)23-7-5-16(3)34-23/h4-12,30H,13H2,1-3H3,(H,32,33).
What are the key properties of 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline?
7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline has a molecular weight of 467.57 g/mol, XLogP of 6.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[4-methyl-7-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinazoline is sourced from PubChem (CID 145036360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).