1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one

C80H95ClF3N15O14 — CID 123198911

IUPAC1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one
SMILESCNCC(O)COc1cc(COc2cc(-c3cc(N(CCOC)CCOC)nc(-c4cc(Cl)cc(OCC(O)CNC)c4)n3)ccn2)cc(-c2nc(NCCCN3CCC(OCCN(CCOC)c4cc(-c5ccc(C(F)(F)F)nc5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C80H95ClF3N15O14/c1-85-44-59(100)48-110-62-10-7-9-54(34-62)76-93-67(55-12-14-71(90-43-55)80(82,83)84)42-74(95-76)98(23-27-106-6)24-28-107-69-16-20-99(79(69)103)19-8-17-88-72-40-65(52-11-13-68-70(37-52)109-30-29-108-68)91-77(94-72)56-31-51(32-63(35-56)111-49-60(101)45-86-2)47-113-75-38-53(15-18-89-75)66-41-73(97(21-25-104-4)22-26-105-5)96-78(92-66)57-33-58(81)39-64(36-57)112-50-61(102)46-87-3/h7,9-15,18,31-43,59-61,69,85-87,100-102H,8,16-17,19-30,44-50H2,1-6H3,(H,88,91,94)
InChIKeyUBZPJRHZLRZQFW-UHFFFAOYSA-N
MW1583.18 g/mol
LogP8.42
Rot. Bonds44

About 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one

1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one (PubChem CID 123198911) has the molecular formula C80H95ClF3N15O14 and a molecular weight of 1583.18 g/mol. Its IUPAC name is 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one
PubChem CID123198911
Molecular FormulaC80H95ClF3N15O14
Molecular Weight1583.18 g/mol
Exact Mass1581.68
IUPAC Name1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one
SMILESCNCC(O)COc1cc(COc2cc(-c3cc(N(CCOC)CCOC)nc(-c4cc(Cl)cc(OCC(O)CNC)c4)n3)ccn2)cc(-c2nc(NCCCN3CCC(OCCN(CCOC)c4cc(-c5ccc(C(F)(F)F)nc5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C80H95ClF3N15O14/c1-85-44-59(100)48-110-62-10-7-9-54(34-62)76-93-67(55-12-14-71(90-43-55)80(82,83)84)42-74(95-76)98(23-27-106-6)24-28-107-69-16-20-99(79(69)103)19-8-17-88-72-40-65(52-11-13-68-70(37-52)109-30-29-108-68)91-77(94-72)56-31-51(32-63(35-56)111-49-60(101)45-86-2)47-113-75-38-53(15-18-89-75)66-41-73(97(21-25-104-4)22-26-105-5)96-78(92-66)57-33-58(81)39-64(36-57)112-50-61(102)46-87-3/h7,9-15,18,31-43,59-61,69,85-87,100-102H,8,16-17,19-30,44-50H2,1-6H3,(H,88,91,94)
InChIKeyUBZPJRHZLRZQFW-UHFFFAOYSA-N
XLogP8.42
TPSA331.02 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001583.18
LogP ≤ 58.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one (CID 123198911) is 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one is CNCC(O)COc1cc(COc2cc(-c3cc(N(CCOC)CCOC)nc(-c4cc(Cl)cc(OCC(O)CNC)c4)n3)ccn2)cc(-c2nc(NCCCN3CCC(OCCN(CCOC)c4cc(-c5ccc(C(F)(F)F)nc5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one?
The InChIKey is UBZPJRHZLRZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H95ClF3N15O14/c1-85-44-59(100)48-110-62-10-7-9-54(34-62)76-93-67(55-12-14-71(90-43-55)80(82,83)84)42-74(95-76)98(23-27-106-6)24-28-107-69-16-20-99(79(69)103)19-8-17-88-72-40-65(52-11-13-68-70(37-52)109-30-29-108-68)91-77(94-72)56-31-51(32-63(35-56)111-49-60(101)45-86-2)47-113-75-38-53(15-18-89-75)66-41-73(97(21-25-104-4)22-26-105-5)96-78(92-66)57-33-58(81)39-64(36-57)112-50-61(102)46-87-3/h7,9-15,18,31-43,59-61,69,85-87,100-102H,8,16-17,19-30,44-50H2,1-6H3,(H,88,91,94).
What are the key properties of 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one?
1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one has a molecular weight of 1583.18 g/mol, XLogP of 8.42, 44 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[[4-[6-[bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 123198911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).