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

C25H31N7O3 — CID 85472436

IUPAC1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cncnc3)n2)c1
InChIInChI=1S/C25H31N7O3/c1-26-15-20(33)16-35-21-6-2-5-18(11-21)25-30-22(19-13-27-17-28-14-19)12-23(31-25)29-8-4-10-32-9-3-7-24(32)34/h2,5-6,11-14,17,20,26,33H,3-4,7-10,15-16H2,1H3,(H,29,30,31)
InChIKeyVUHIVCIIXDPGDE-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.98
Rot. Bonds12

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

1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 85472436) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID85472436
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cncnc3)n2)c1
InChIInChI=1S/C25H31N7O3/c1-26-15-20(33)16-35-21-6-2-5-18(11-21)25-30-22(19-13-27-17-28-14-19)12-23(31-25)29-8-4-10-32-9-3-7-24(32)34/h2,5-6,11-14,17,20,26,33H,3-4,7-10,15-16H2,1H3,(H,29,30,31)
InChIKeyVUHIVCIIXDPGDE-UHFFFAOYSA-N
XLogP1.98
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.98
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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Related Compounds

1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 85473056
1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881352
1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]-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
CID 159341057
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881055
1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85472163
4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
CID 4968790
1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 157433165
1-[3-[[4-(4-tert-butylphenyl)-6-(4-hydroxyphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290595
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1,2,4-trimethylpyrrol-3-yl)methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159453142
1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048090
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881249

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 85472436) is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cncnc3)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is VUHIVCIIXDPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-26-15-20(33)16-35-21-6-2-5-18(11-21)25-30-22(19-13-27-17-28-14-19)12-23(31-25)29-8-4-10-32-9-3-7-24(32)34/h2,5-6,11-14,17,20,26,33H,3-4,7-10,15-16H2,1H3,(H,29,30,31).
What are the key properties of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 477.57 g/mol, XLogP of 1.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 85472436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).