3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H19FN6O — CID 121107289

IUPAC3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C22H19FN6O/c23-17-4-1-15(2-5-17)19-12-21(27-14-25-19)28-7-9-29(10-8-28)22(30)16-3-6-18-20(11-16)26-13-24-18/h1-6,11-14H,7-10H2,(H,24,26)
InChIKeyTZNUROHSSGLQPX-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.12
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121107289) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121107289
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C22H19FN6O/c23-17-4-1-15(2-5-17)19-12-21(27-14-25-19)28-7-9-29(10-8-28)22(30)16-3-6-18-20(11-16)26-13-24-18/h1-6,11-14H,7-10H2,(H,24,26)
InChIKeyTZNUROHSSGLQPX-UHFFFAOYSA-N
XLogP3.12
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167
(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107310
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 121107340
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
3H-benzimidazol-5-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 99200972
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121107289) is 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is TZNUROHSSGLQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c23-17-4-1-15(2-5-17)19-12-21(27-14-25-19)28-7-9-29(10-8-28)22(30)16-3-6-18-20(11-16)26-13-24-18/h1-6,11-14H,7-10H2,(H,24,26).
What are the key properties of 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 402.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121107289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).