1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone

C25H27F2N9O2 — CID 118700868

IUPAC1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H27F2N9O2/c1-14(2)36-15(3)29-24-17(26)10-16(11-19(24)36)23-18(27)12-28-25(31-23)30-20-4-5-21(33-32-20)34-6-8-35(9-7-34)22(38)13-37/h4-5,10-12,14,37H,6-9,13H2,1-3H3,(H,28,30,31,32)
InChIKeyIQYROAMISVFWJB-UHFFFAOYSA-N
MW523.55 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 118700868) has the molecular formula C25H27F2N9O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID118700868
Molecular FormulaC25H27F2N9O2
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Name1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H27F2N9O2/c1-14(2)36-15(3)29-24-17(26)10-16(11-19(24)36)23-18(27)12-28-25(31-23)30-20-4-5-21(33-32-20)34-6-8-35(9-7-34)22(38)13-37/h4-5,10-12,14,37H,6-9,13H2,1-3H3,(H,28,30,31,32)
InChIKeyIQYROAMISVFWJB-UHFFFAOYSA-N
XLogP2.84
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone (CID 118700868) is 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is IQYROAMISVFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O2/c1-14(2)36-15(3)29-24-17(26)10-16(11-19(24)36)23-18(27)12-28-25(31-23)30-20-4-5-21(33-32-20)34-6-8-35(9-7-34)22(38)13-37/h4-5,10-12,14,37H,6-9,13H2,1-3H3,(H,28,30,31,32).
What are the key properties of 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 523.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118700868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).