(2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone

C45H55F2N9O10S2 — CID 135219588

IUPAC(2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone
SMILESCc1c(OC2CCN(C(=O)c3cc(CS(=O)(=O)N4CCC(Oc5ncnc(OC6CCN(C(=O)c7ccc(F)cc7F)CC6)c5C)CC4)ccn3)CC2)ncnc1OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C45H55F2N9O10S2/c1-29-41(50-27-51-42(29)65-35-11-20-55(21-12-35)67(3,59)60)64-34-9-18-54(19-10-34)45(58)39-24-31(6-15-48-39)26-68(61,62)56-22-13-36(14-23-56)66-43-30(2)40(49-28-52-43)63-33-7-16-53(17-8-33)44(57)37-5-4-32(46)25-38(37)47/h4-6,15,24-25,27-28,33-36H,7-14,16-23,26H2,1-3H3
InChIKeyGOVOJQKXRPARHU-UHFFFAOYSA-N
MW984.12 g/mol
LogP4.10
Rot. Bonds14

About (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone

(2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone (PubChem CID 135219588) has the molecular formula C45H55F2N9O10S2 and a molecular weight of 984.12 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone
PubChem CID135219588
Molecular FormulaC45H55F2N9O10S2
Molecular Weight984.12 g/mol
Exact Mass983.35
IUPAC Name(2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone
SMILESCc1c(OC2CCN(C(=O)c3cc(CS(=O)(=O)N4CCC(Oc5ncnc(OC6CCN(C(=O)c7ccc(F)cc7F)CC6)c5C)CC4)ccn3)CC2)ncnc1OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C45H55F2N9O10S2/c1-29-41(50-27-51-42(29)65-35-11-20-55(21-12-35)67(3,59)60)64-34-9-18-54(19-10-34)45(58)39-24-31(6-15-48-39)26-68(61,62)56-22-13-36(14-23-56)66-43-30(2)40(49-28-52-43)63-33-7-16-53(17-8-33)44(57)37-5-4-32(46)25-38(37)47/h4-6,15,24-25,27-28,33-36H,7-14,16-23,26H2,1-3H3
InChIKeyGOVOJQKXRPARHU-UHFFFAOYSA-N
XLogP4.10
TPSA216.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.12
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone (CID 135219588) is (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone is Cc1c(OC2CCN(C(=O)c3cc(CS(=O)(=O)N4CCC(Oc5ncnc(OC6CCN(C(=O)c7ccc(F)cc7F)CC6)c5C)CC4)ccn3)CC2)ncnc1OC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone?
The InChIKey is GOVOJQKXRPARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F2N9O10S2/c1-29-41(50-27-51-42(29)65-35-11-20-55(21-12-35)67(3,59)60)64-34-9-18-54(19-10-34)45(58)39-24-31(6-15-48-39)26-68(61,62)56-22-13-36(14-23-56)66-43-30(2)40(49-28-52-43)63-33-7-16-53(17-8-33)44(57)37-5-4-32(46)25-38(37)47/h4-6,15,24-25,27-28,33-36H,7-14,16-23,26H2,1-3H3.
What are the key properties of (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone?
(2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone has a molecular weight of 984.12 g/mol, XLogP of 4.10, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[4-[5-methyl-6-[1-[[2-[4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-pyridinyl]methylsulfonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 135219588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).