[3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C27H32FN5O2 — CID 135546203

IUPAC[3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCCCC4C)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C27H32FN5O2/c1-17-7-9-20(22(28)14-17)26(35)19-8-10-24(34)21(15-19)23-16-25(32-27(29)31-23)30-11-5-13-33-12-4-3-6-18(33)2/h7-10,14-16,18,34H,3-6,11-13H2,1-2H3,(H3,29,30,31,32)
InChIKeyNFYDWDVRULGBLF-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.79
Rot. Bonds8

About [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135546203) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135546203
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name[3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCCCC4C)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C27H32FN5O2/c1-17-7-9-20(22(28)14-17)26(35)19-8-10-24(34)21(15-19)23-16-25(32-27(29)31-23)30-11-5-13-33-12-4-3-6-18(33)2/h7-10,14-16,18,34H,3-6,11-13H2,1-2H3,(H3,29,30,31,32)
InChIKeyNFYDWDVRULGBLF-UHFFFAOYSA-N
XLogP4.79
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.79
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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Related Compounds

2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
1-(4-Benzoylphenyl)-2-[4-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]anilino]-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 44458401
1-(4-Benzoylphenyl)-2-[4-[3-(diethylaminomethyl)-4-hydroxyanilino]-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 44458507
1-(4-Benzoylphenyl)-2-[4-[3-[(dimethylamino)methyl]-4-hydroxyanilino]-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 44458667
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 67458257
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]-methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 67458260
3-[2-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 68232827
3-[2-[[(2R,4R)-4-fluoro-2-(3-fluoro-2-pyridinyl)-2-methylpentyl]amino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 68232833
[3-[2-Amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 69908202
[3-(2-Amino-6-morpholin-4-ylpyrimidin-4-yl)-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 69976923
N-[(3R,4R)-4-[[4-[3-(3,3-dimethylpiperidin-2-yl)-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
CID 91565602
1-[3-[2-[[3-Fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone
CID 123232433

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135546203) is [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCCN4CCCCC4C)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is NFYDWDVRULGBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-17-7-9-20(22(28)14-17)26(35)19-8-10-24(34)21(15-19)23-16-25(32-27(29)31-23)30-11-5-13-33-12-4-3-6-18(33)2/h7-10,14-16,18,34H,3-6,11-13H2,1-2H3,(H3,29,30,31,32).
What are the key properties of [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 477.58 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135546203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).