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

C23H24FN5O2 — CID 135539022

IUPAC[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C23H24FN5O2/c1-14-3-5-16(18(24)11-14)22(31)15-4-6-20(30)17(12-15)19-13-21(27-23(25)26-19)29-9-7-28(2)8-10-29/h3-6,11-13,30H,7-10H2,1-2H3,(H2,25,26,27)
InChIKeyPSWIMYLNSYQAOZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.86
Rot. Bonds4

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

[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135539022) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135539022
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C23H24FN5O2/c1-14-3-5-16(18(24)11-14)22(31)15-4-6-20(30)17(12-15)19-13-21(27-23(25)26-19)29-9-7-28(2)8-10-29/h3-6,11-13,30H,7-10H2,1-2H3,(H2,25,26,27)
InChIKeyPSWIMYLNSYQAOZ-UHFFFAOYSA-N
XLogP2.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135539022) is [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCN(C)CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is PSWIMYLNSYQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-14-3-5-16(18(24)11-14)22(31)15-4-6-20(30)17(12-15)19-13-21(27-23(25)26-19)29-9-7-28(2)8-10-29/h3-6,11-13,30H,7-10H2,1-2H3,(H2,25,26,27).
What are the key properties of [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 421.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135539022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).