1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H29N5O3 — CID 85472163

IUPAC1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C26H29N5O3/c1-27-16-19(32)17-34-20-7-3-6-18(14-20)26-30-24(15-25(31-26)29-12-13-33-2)22-8-4-10-23-21(22)9-5-11-28-23/h3-11,14-15,19,27,32H,12-13,16-17H2,1-2H3,(H,29,30,31)
InChIKeyFLJLWXVPLLIOET-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.38
Rot. Bonds11

About 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472163) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472163
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C26H29N5O3/c1-27-16-19(32)17-34-20-7-3-6-18(14-20)26-30-24(15-25(31-26)29-12-13-33-2)22-8-4-10-23-21(22)9-5-11-28-23/h3-11,14-15,19,27,32H,12-13,16-17H2,1-2H3,(H,29,30,31)
InChIKeyFLJLWXVPLLIOET-UHFFFAOYSA-N
XLogP3.38
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881352
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85472808
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-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 85472436
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 85473056
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
(2S)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 158830893
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxetan-3-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 159948690
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472163) is 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3cccc4ncccc34)n2)c1.
What is the InChIKey of 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FLJLWXVPLLIOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-27-16-19(32)17-34-20-7-3-6-18(14-20)26-30-24(15-25(31-26)29-12-13-33-2)22-8-4-10-23-21(22)9-5-11-28-23/h3-11,14-15,19,27,32H,12-13,16-17H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 459.55 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyethylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).