1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C29H37N5O5 — CID 85472933

IUPAC1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C29H37N5O5/c1-30-18-22(35)19-39-23-8-4-7-21(15-23)29-32-24(20-10-11-25(37-2)26(16-20)38-3)17-27(33-29)31-12-6-14-34-13-5-9-28(34)36/h4,7-8,10-11,15-17,22,30,35H,5-6,9,12-14,18-19H2,1-3H3,(H,31,32,33)
InChIKeyZAVWMYQPONOYMU-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.21
Rot. Bonds14

About 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 85472933) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID85472933
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C29H37N5O5/c1-30-18-22(35)19-39-23-8-4-7-21(15-23)29-32-24(20-10-11-25(37-2)26(16-20)38-3)17-27(33-29)31-12-6-14-34-13-5-9-28(34)36/h4,7-8,10-11,15-17,22,30,35H,5-6,9,12-14,18-19H2,1-3H3,(H,31,32,33)
InChIKeyZAVWMYQPONOYMU-UHFFFAOYSA-N
XLogP3.21
TPSA118.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 85472933) is 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(OC)c(OC)c3)n2)c1.
What is the InChIKey of 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is ZAVWMYQPONOYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-30-18-22(35)19-39-23-8-4-7-21(15-23)29-32-24(20-10-11-25(37-2)26(16-20)38-3)17-27(33-29)31-12-6-14-34-13-5-9-28(34)36/h4,7-8,10-11,15-17,22,30,35H,5-6,9,12-14,18-19H2,1-3H3,(H,31,32,33).
What are the key properties of 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 535.65 g/mol, XLogP of 3.21, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 85472933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).