bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone

C39H36F2N12O — CID 118656352

IUPACbis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone
SMILESCc1c(C(=O)c2nnc(-c3ccccc3)c(N3CCN(c4ncc(F)cn4)CC3)c2C)nnc(-c2ccccc2)c1N1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C39H36F2N12O/c1-25-31(46-48-33(27-9-5-3-6-10-27)35(25)50-13-17-52(18-14-50)38-42-21-29(40)22-43-38)37(54)32-26(2)36(34(49-47-32)28-11-7-4-8-12-28)51-15-19-53(20-16-51)39-44-23-30(41)24-45-39/h3-12,21-24H,13-20H2,1-2H3
InChIKeyRHHSHKFFAXRVHB-UHFFFAOYSA-N
MW726.80 g/mol
LogP4.96
Rot. Bonds8

About bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone

bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone (PubChem CID 118656352) has the molecular formula C39H36F2N12O and a molecular weight of 726.80 g/mol. Its IUPAC name is bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone.

Molecular Properties

Compound Namebis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone
PubChem CID118656352
Molecular FormulaC39H36F2N12O
Molecular Weight726.80 g/mol
Exact Mass726.31
IUPAC Namebis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone
SMILESCc1c(C(=O)c2nnc(-c3ccccc3)c(N3CCN(c4ncc(F)cn4)CC3)c2C)nnc(-c2ccccc2)c1N1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C39H36F2N12O/c1-25-31(46-48-33(27-9-5-3-6-10-27)35(25)50-13-17-52(18-14-50)38-42-21-29(40)22-43-38)37(54)32-26(2)36(34(49-47-32)28-11-7-4-8-12-28)51-15-19-53(20-16-51)39-44-23-30(41)24-45-39/h3-12,21-24H,13-20H2,1-2H3
InChIKeyRHHSHKFFAXRVHB-UHFFFAOYSA-N
XLogP4.96
TPSA133.15 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.80
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone?
The IUPAC name of bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone (CID 118656352) is bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone.
What is the SMILES notation for bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone?
The canonical SMILES for bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone is Cc1c(C(=O)c2nnc(-c3ccccc3)c(N3CCN(c4ncc(F)cn4)CC3)c2C)nnc(-c2ccccc2)c1N1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone?
The InChIKey is RHHSHKFFAXRVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N12O/c1-25-31(46-48-33(27-9-5-3-6-10-27)35(25)50-13-17-52(18-14-50)38-42-21-29(40)22-43-38)37(54)32-26(2)36(34(49-47-32)28-11-7-4-8-12-28)51-15-19-53(20-16-51)39-44-23-30(41)24-45-39/h3-12,21-24H,13-20H2,1-2H3.
What are the key properties of bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone?
bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone has a molecular weight of 726.80 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-methyl-6-phenylpyridazin-3-yl]methanone is sourced from PubChem (CID 118656352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).