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

C22H22FN5O2 — CID 135543735

IUPAC[3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCNCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C22H22FN5O2/c1-13-2-4-15(17(23)10-13)21(30)14-3-5-19(29)16(11-14)18-12-20(27-22(24)26-18)28-8-6-25-7-9-28/h2-5,10-12,25,29H,6-9H2,1H3,(H2,24,26,27)
InChIKeyBAOXQEDGSQNHIF-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.52
Rot. Bonds4

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

[3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135543735) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135543735
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCNCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C22H22FN5O2/c1-13-2-4-15(17(23)10-13)21(30)14-3-5-19(29)16(11-14)18-12-20(27-22(24)26-18)28-8-6-25-7-9-28/h2-5,10-12,25,29H,6-9H2,1H3,(H2,24,26,27)
InChIKeyBAOXQEDGSQNHIF-UHFFFAOYSA-N
XLogP2.52
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135543735) is [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCNCC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is BAOXQEDGSQNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-13-2-4-15(17(23)10-13)21(30)14-3-5-19(29)16(11-14)18-12-20(27-22(24)26-18)28-8-6-25-7-9-28/h2-5,10-12,25,29H,6-9H2,1H3,(H2,24,26,27).
What are the key properties of [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 407.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135543735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).