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

C26H35N5O3 — CID 85472299

IUPAC1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(C3=CCCC3)n2)c1
InChIInChI=1S/C26H35N5O3/c1-27-17-21(32)18-34-22-10-4-9-20(15-22)26-29-23(19-7-2-3-8-19)16-24(30-26)28-12-6-14-31-13-5-11-25(31)33/h4,7,9-10,15-16,21,27,32H,2-3,5-6,8,11-14,17-18H2,1H3,(H,28,29,30)
InChIKeyZJOUZPMRTGSEBC-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.09
Rot. Bonds12

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

1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 85472299) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 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]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]pyrrolidin-2-one
PubChem CID85472299
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(C3=CCCC3)n2)c1
InChIInChI=1S/C26H35N5O3/c1-27-17-21(32)18-34-22-10-4-9-20(15-22)26-29-23(19-7-2-3-8-19)16-24(30-26)28-12-6-14-31-13-5-11-25(31)33/h4,7,9-10,15-16,21,27,32H,2-3,5-6,8,11-14,17-18H2,1H3,(H,28,29,30)
InChIKeyZJOUZPMRTGSEBC-UHFFFAOYSA-N
XLogP3.09
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]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]pyrrolidin-2-one (CID 85472299) is 1-[3-[[6-(cyclopenten-1-yl)-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-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]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]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=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]pyrrolidin-2-one?
The InChIKey is ZJOUZPMRTGSEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-27-17-21(32)18-34-22-10-4-9-20(15-22)26-29-23(19-7-2-3-8-19)16-24(30-26)28-12-6-14-31-13-5-11-25(31)33/h4,7,9-10,15-16,21,27,32H,2-3,5-6,8,11-14,17-18H2,1H3,(H,28,29,30).
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]pyrrolidin-2-one?
1-[3-[[6-(cyclopenten-1-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 465.60 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrrolidin-2-one is sourced from PubChem (CID 85472299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).