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

C27H26FN7O2 — CID 135474433

IUPAC[3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCN(Cc5ccncn5)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C27H26FN7O2/c1-17-2-4-20(22(28)12-17)26(37)18-3-5-24(36)21(13-18)23-14-25(33-27(29)32-23)35-10-8-34(9-11-35)15-19-6-7-30-16-31-19/h2-7,12-14,16,36H,8-11,15H2,1H3,(H2,29,32,33)
InChIKeyUVZFOQYQLXIMAZ-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.22
Rot. Bonds6

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

[3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135474433) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135474433
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name[3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCN(Cc5ccncn5)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C27H26FN7O2/c1-17-2-4-20(22(28)12-17)26(37)18-3-5-24(36)21(13-18)23-14-25(33-27(29)32-23)35-10-8-34(9-11-35)15-19-6-7-30-16-31-19/h2-7,12-14,16,36H,8-11,15H2,1H3,(H2,29,32,33)
InChIKeyUVZFOQYQLXIMAZ-UHFFFAOYSA-N
XLogP3.22
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 6485747
CID 6485747
CID 16448617
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CID 56908860
CID 56908860
CID 22349595
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CID 24961251
CID 24961251
CID 67451895
CID 67451895
CID 67454467
CID 67454467
CID 67457898
CID 67457898
CID 67458257
CID 67458257
CID 67458260
CID 67458260
CID 67458361
CID 67458361
CID 68049095
CID 68049095

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135474433) is [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CCN(Cc5ccncn5)CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is UVZFOQYQLXIMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-17-2-4-20(22(28)12-17)26(37)18-3-5-24(36)21(13-18)23-14-25(33-27(29)32-23)35-10-8-34(9-11-35)15-19-6-7-30-16-31-19/h2-7,12-14,16,36H,8-11,15H2,1H3,(H2,29,32,33).
What are the key properties of [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 499.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[4-(pyrimidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135474433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).