cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C44H42F2N8O8S — CID 146290648

IUPACcyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCn1c(=O)n(-c2ccc(CC(NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCCCC3)cn2)c(=O)c2ccncc21
InChIInChI=1S/C44H42F2N8O8S/c1-53-38-25-47-16-13-32(38)42(56)54(44(53)58)39-12-7-26(22-48-39)19-37(43(57)62-30-5-3-2-4-6-30)51-41(55)33-20-35(46)36(21-34(33)45)52-63(59,60)31-10-8-27(9-11-31)29-23-49-40(50-24-29)28-14-17-61-18-15-28/h7-13,16,20-25,28,30,37,52H,2-6,14-15,17-19H2,1H3,(H,51,55)
InChIKeyIAUHVFOURDZWRO-UHFFFAOYSA-N
MW880.93 g/mol
LogP5.13
Rot. Bonds12

About cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 146290648) has the molecular formula C44H42F2N8O8S and a molecular weight of 880.93 g/mol. Its IUPAC name is cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
PubChem CID146290648
Molecular FormulaC44H42F2N8O8S
Molecular Weight880.93 g/mol
Exact Mass880.28
IUPAC Namecyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCn1c(=O)n(-c2ccc(CC(NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCCCC3)cn2)c(=O)c2ccncc21
InChIInChI=1S/C44H42F2N8O8S/c1-53-38-25-47-16-13-32(38)42(56)54(44(53)58)39-12-7-26(22-48-39)19-37(43(57)62-30-5-3-2-4-6-30)51-41(55)33-20-35(46)36(21-34(33)45)52-63(59,60)31-10-8-27(9-11-31)29-23-49-40(50-24-29)28-14-17-61-18-15-28/h7-13,16,20-25,28,30,37,52H,2-6,14-15,17-19H2,1H3,(H,51,55)
InChIKeyIAUHVFOURDZWRO-UHFFFAOYSA-N
XLogP5.13
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.93
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The IUPAC name of cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 146290648) is cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The canonical SMILES for cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is Cn1c(=O)n(-c2ccc(CC(NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCCCC3)cn2)c(=O)c2ccncc21.
What is the InChIKey of cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The InChIKey is IAUHVFOURDZWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N8O8S/c1-53-38-25-47-16-13-32(38)42(56)54(44(53)58)39-12-7-26(22-48-39)19-37(43(57)62-30-5-3-2-4-6-30)51-41(55)33-20-35(46)36(21-34(33)45)52-63(59,60)31-10-8-27(9-11-31)29-23-49-40(50-24-29)28-14-17-61-18-15-28/h7-13,16,20-25,28,30,37,52H,2-6,14-15,17-19H2,1H3,(H,51,55).
What are the key properties of cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 880.93 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 146290648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).