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

C26H30FN5O4 — CID 136649172

IUPAC[3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCN4CCN(C(C)O)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C26H30FN5O4/c1-16-3-5-19(21(27)13-16)25(35)18-4-6-23(34)20(14-18)22-15-24(30-26(28)29-22)36-12-11-31-7-9-32(10-8-31)17(2)33/h3-6,13-15,17,33-34H,7-12H2,1-2H3,(H2,28,29,30)
InChIKeyBMOFELAVQUSFCN-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.44
Rot. Bonds8

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

[3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 136649172) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID136649172
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name[3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCN4CCN(C(C)O)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C26H30FN5O4/c1-16-3-5-19(21(27)13-16)25(35)18-4-6-23(34)20(14-18)22-15-24(30-26(28)29-22)36-12-11-31-7-9-32(10-8-31)17(2)33/h3-6,13-15,17,33-34H,7-12H2,1-2H3,(H2,28,29,30)
InChIKeyBMOFELAVQUSFCN-UHFFFAOYSA-N
XLogP2.44
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 136649172) is [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCN4CCN(C(C)O)CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is BMOFELAVQUSFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-16-3-5-19(21(27)13-16)25(35)18-4-6-23(34)20(14-18)22-15-24(30-26(28)29-22)36-12-11-31-7-9-32(10-8-31)17(2)33/h3-6,13-15,17,33-34H,7-12H2,1-2H3,(H2,28,29,30).
What are the key properties of [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 495.56 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 136649172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).