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

C24H25FN4O2 — CID 135404957

IUPAC[3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(C4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C24H25FN4O2/c1-14-3-5-17(19(25)11-14)23(31)16-4-6-22(30)18(12-16)21-13-20(27-24(26)28-21)15-7-9-29(2)10-8-15/h3-6,11-13,15,30H,7-10H2,1-2H3,(H2,26,27,28)
InChIKeyJNASLDSNCSFEQR-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.92
Rot. Bonds4

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

[3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135404957) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135404957
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name[3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(C4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C24H25FN4O2/c1-14-3-5-17(19(25)11-14)23(31)16-4-6-22(30)18(12-16)21-13-20(27-24(26)28-21)15-7-9-29(2)10-8-15/h3-6,11-13,15,30H,7-10H2,1-2H3,(H2,26,27,28)
InChIKeyJNASLDSNCSFEQR-UHFFFAOYSA-N
XLogP3.92
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135404957) is [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(C4CCN(C)CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is JNASLDSNCSFEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-14-3-5-17(19(25)11-14)23(31)16-4-6-22(30)18(12-16)21-13-20(27-24(26)28-21)15-7-9-29(2)10-8-15/h3-6,11-13,15,30H,7-10H2,1-2H3,(H2,26,27,28).
What are the key properties of [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 420.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135404957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).