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

C41H38F2N8O8S — CID 175154559

IUPACcyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)NC(Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)nc4)C(=O)OC4CCCCC4)cc3F)cc2)cn1
InChIInChI=1S/C41H38F2N8O8S/c1-50-35-22-44-15-14-29(35)39(53)51(41(50)55)37-13-8-24(19-47-37)16-34(40(54)59-27-6-4-3-5-7-27)48-38(52)30-17-32(43)33(18-31(30)42)49-60(56,57)28-11-9-25(10-12-28)26-20-45-36(23-58-2)46-21-26/h8-15,17-22,27,34,49H,3-7,16,23H2,1-2H3,(H,48,52)
InChIKeyJVNIKYXLKAFFGQ-UHFFFAOYSA-N
MW840.87 g/mol
LogP4.38
Rot. Bonds13

About cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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-(methoxymethyl)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 175154559) has the molecular formula C41H38F2N8O8S and a molecular weight of 840.87 g/mol. Its IUPAC name is cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
PubChem CID175154559
Molecular FormulaC41H38F2N8O8S
Molecular Weight840.87 g/mol
Exact Mass840.25
IUPAC Namecyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)NC(Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)nc4)C(=O)OC4CCCCC4)cc3F)cc2)cn1
InChIInChI=1S/C41H38F2N8O8S/c1-50-35-22-44-15-14-29(35)39(53)51(41(50)55)37-13-8-24(19-47-37)16-34(40(54)59-27-6-4-3-5-7-27)48-38(52)30-17-32(43)33(18-31(30)42)49-60(56,57)28-11-9-25(10-12-28)26-20-45-36(23-58-2)46-21-26/h8-15,17-22,27,34,49H,3-7,16,23H2,1-2H3,(H,48,52)
InChIKeyJVNIKYXLKAFFGQ-UHFFFAOYSA-N
XLogP4.38
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 175154559) is cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)NC(Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)nc4)C(=O)OC4CCCCC4)cc3F)cc2)cn1.
What is the InChIKey of cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 JVNIKYXLKAFFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N8O8S/c1-50-35-22-44-15-14-29(35)39(53)51(41(50)55)37-13-8-24(19-47-37)16-34(40(54)59-27-6-4-3-5-7-27)48-38(52)30-17-32(43)33(18-31(30)42)49-60(56,57)28-11-9-25(10-12-28)26-20-45-36(23-58-2)46-21-26/h8-15,17-22,27,34,49H,3-7,16,23H2,1-2H3,(H,48,52).
What are the key properties of cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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-(methoxymethyl)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 840.87 g/mol, XLogP of 4.38, 13 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-(methoxymethyl)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 175154559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).