6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide

C30H27FN8O6 — CID 143273065

IUPAC6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@@H]4/C=C/C=C(c5noc(=O)[nH]5)\C=C\CC4)ncn3)ccc2F)c(=O)c1=O
InChIInChI=1S/C30H27FN8O6/c1-32-23-24(26(41)25(23)40)33-14-18-11-16(9-10-20(18)31)13-34-28(42)21-12-22(36-15-35-21)29(43)37-19-7-3-2-5-17(6-4-8-19)27-38-30(44)45-39-27/h2,4-6,8-12,15,19,32-33H,3,7,13-14H2,1H3,(H,34,42)(H,37,43)(H,38,39,44)/b5-2+,8-4+,17-6+/t19-/m0/s1
InChIKeyRHMAURVCSDHNGJ-HZYBGEAZSA-N
MW614.59 g/mol
LogP1.56
Rot. Bonds10

About 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273065) has the molecular formula C30H27FN8O6 and a molecular weight of 614.59 g/mol. Its IUPAC name is 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID143273065
Molecular FormulaC30H27FN8O6
Molecular Weight614.59 g/mol
Exact Mass614.20
IUPAC Name6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@@H]4/C=C/C=C(c5noc(=O)[nH]5)\C=C\CC4)ncn3)ccc2F)c(=O)c1=O
InChIInChI=1S/C30H27FN8O6/c1-32-23-24(26(41)25(23)40)33-14-18-11-16(9-10-20(18)31)13-34-28(42)21-12-22(36-15-35-21)29(43)37-19-7-3-2-5-17(6-4-8-19)27-38-30(44)45-39-27/h2,4-6,8-12,15,19,32-33H,3,7,13-14H2,1H3,(H,34,42)(H,37,43)(H,38,39,44)/b5-2+,8-4+,17-6+/t19-/m0/s1
InChIKeyRHMAURVCSDHNGJ-HZYBGEAZSA-N
XLogP1.56
TPSA201.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide (CID 143273065) is 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide is CNc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@@H]4/C=C/C=C(c5noc(=O)[nH]5)\C=C\CC4)ncn3)ccc2F)c(=O)c1=O.
What is the InChIKey of 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is RHMAURVCSDHNGJ-HZYBGEAZSA-N. The full InChI is InChI=1S/C30H27FN8O6/c1-32-23-24(26(41)25(23)40)33-14-18-11-16(9-10-20(18)31)13-34-28(42)21-12-22(36-15-35-21)29(43)37-19-7-3-2-5-17(6-4-8-19)27-38-30(44)45-39-27/h2,4-6,8-12,15,19,32-33H,3,7,13-14H2,1H3,(H,34,42)(H,37,43)(H,38,39,44)/b5-2+,8-4+,17-6+/t19-/m0/s1.
What are the key properties of 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 614.59 g/mol, XLogP of 1.56, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).