1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one

C50H65N11O7 — CID 145048051

IUPAC1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CC(C(CN(CCOC)c4cc(-c5cncnc5)nc(-c5cccc(OCC(O)CNC)c5)n4)OC)CC3=O)cc(C3=CCCC3)n2)c1
InChIInChI=1S/C50H65N11O7/c1-51-27-39(62)31-67-41-14-7-12-35(20-41)49-56-43(34-10-5-6-11-34)23-46(58-49)55-16-9-17-61-29-37(22-48(61)64)45(66-4)30-60(18-19-65-3)47-24-44(38-25-53-33-54-26-38)57-50(59-47)36-13-8-15-42(21-36)68-32-40(63)28-52-2/h7-8,10,12-15,20-21,23-26,33,37,39-40,45,51-52,62-63H,5-6,9,11,16-19,22,27-32H2,1-4H3,(H,55,56,58)
InChIKeyLWSXQQXIRJRJOS-UHFFFAOYSA-N
MW932.14 g/mol
LogP4.36
Rot. Bonds27

About 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one

1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one (PubChem CID 145048051) has the molecular formula C50H65N11O7 and a molecular weight of 932.14 g/mol. Its IUPAC name is 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one
PubChem CID145048051
Molecular FormulaC50H65N11O7
Molecular Weight932.14 g/mol
Exact Mass931.51
IUPAC Name1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CC(C(CN(CCOC)c4cc(-c5cncnc5)nc(-c5cccc(OCC(O)CNC)c5)n4)OC)CC3=O)cc(C3=CCCC3)n2)c1
InChIInChI=1S/C50H65N11O7/c1-51-27-39(62)31-67-41-14-7-12-35(20-41)49-56-43(34-10-5-6-11-34)23-46(58-49)55-16-9-17-61-29-37(22-48(61)64)45(66-4)30-60(18-19-65-3)47-24-44(38-25-53-33-54-26-38)57-50(59-47)36-13-8-15-42(21-36)68-32-40(63)28-52-2/h7-8,10,12-15,20-21,23-26,33,37,39-40,45,51-52,62-63H,5-6,9,11,16-19,22,27-32H2,1-4H3,(H,55,56,58)
InChIKeyLWSXQQXIRJRJOS-UHFFFAOYSA-N
XLogP4.36
TPSA214.36 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.14
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

{4-[4-(8-Benzyloxy-imidazo[1,2-a]pyridin-3-yl)-pyrimidin-2-ylamino]-cyclohexyl}-(4-hydroxy-piperidin-1-yl)-methanone
CID 46896573
US10633389, Example 67-1
CID 85472932
US10633389, Example 71-1
CID 85472934
1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 90335249
US10633389, Example 613-1a
CID 118881317
US10633389, Example 654-1a
CID 118881346
US10633389, Example 636-1a
CID 118883037
US10633389, Example 348-1a
CID 118883625
US10633389, Example 18-1
CID 85471765
US10633389, Example 32-1
CID 85472027
US10633389, Example 40-1
CID 85472297
US10633389, Example 42-1
CID 85472299

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one (CID 145048051) is 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CC(C(CN(CCOC)c4cc(-c5cncnc5)nc(-c5cccc(OCC(O)CNC)c5)n4)OC)CC3=O)cc(C3=CCCC3)n2)c1.
What is the InChIKey of 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one?
The InChIKey is LWSXQQXIRJRJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N11O7/c1-51-27-39(62)31-67-41-14-7-12-35(20-41)49-56-43(34-10-5-6-11-34)23-46(58-49)55-16-9-17-61-29-37(22-48(61)64)45(66-4)30-60(18-19-65-3)47-24-44(38-25-53-33-54-26-38)57-50(59-47)36-13-8-15-42(21-36)68-32-40(63)28-52-2/h7-8,10,12-15,20-21,23-26,33,37,39-40,45,51-52,62-63H,5-6,9,11,16-19,22,27-32H2,1-4H3,(H,55,56,58).
What are the key properties of 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one?
1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one has a molecular weight of 932.14 g/mol, XLogP of 4.36, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]-4-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-(2-methoxyethyl)amino]-1-methoxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 145048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).