(4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone

C30H33FN8O2 — CID 23728585

IUPAC(4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)nc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C30H33FN8O2/c1-21-32-19-27(39(21)24-9-15-41-16-10-24)28-25(31)18-34-30(36-28)35-23-7-8-26(33-17-23)29(40)38-13-11-37(12-14-38)20-22-5-3-2-4-6-22/h2-8,17-19,24H,9-16,20H2,1H3,(H,34,35,36)
InChIKeyPIABFBSAORAFPU-UHFFFAOYSA-N
MW556.65 g/mol
LogP4.24
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone

(4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone (PubChem CID 23728585) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
PubChem CID23728585
Molecular FormulaC30H33FN8O2
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name(4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)nc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C30H33FN8O2/c1-21-32-19-27(39(21)24-9-15-41-16-10-24)28-25(31)18-34-30(36-28)35-23-7-8-26(33-17-23)29(40)38-13-11-37(12-14-38)20-22-5-3-2-4-6-22/h2-8,17-19,24H,9-16,20H2,1H3,(H,34,35,36)
InChIKeyPIABFBSAORAFPU-UHFFFAOYSA-N
XLogP4.24
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone (CID 23728585) is (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)nc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The InChIKey is PIABFBSAORAFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-21-32-19-27(39(21)24-9-15-41-16-10-24)28-25(31)18-34-30(36-28)35-23-7-8-26(33-17-23)29(40)38-13-11-37(12-14-38)20-22-5-3-2-4-6-22/h2-8,17-19,24H,9-16,20H2,1H3,(H,34,35,36).
What are the key properties of (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
(4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone has a molecular weight of 556.65 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone is sourced from PubChem (CID 23728585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).