benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate

C26H29FN6O4 — CID 23153485

IUPACbenzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate
SMILESCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=O)OCc4ccccc4)c(F)c3)ncn2)CC1
InChIInChI=1S/C26H29FN6O4/c1-32-12-10-19(11-13-32)33(2)25(34)31-23-15-24(29-17-28-23)37-20-8-9-22(21(27)14-20)30-26(35)36-16-18-6-4-3-5-7-18/h3-9,14-15,17,19H,10-13,16H2,1-2H3,(H,30,35)(H,28,29,31,34)
InChIKeyCFLNRAKNFLOIQR-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.71
Rot. Bonds7

About benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate

benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate (PubChem CID 23153485) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate
PubChem CID23153485
Molecular FormulaC26H29FN6O4
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Namebenzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate
SMILESCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=O)OCc4ccccc4)c(F)c3)ncn2)CC1
InChIInChI=1S/C26H29FN6O4/c1-32-12-10-19(11-13-32)33(2)25(34)31-23-15-24(29-17-28-23)37-20-8-9-22(21(27)14-20)30-26(35)36-16-18-6-4-3-5-7-18/h3-9,14-15,17,19H,10-13,16H2,1-2H3,(H,30,35)(H,28,29,31,34)
InChIKeyCFLNRAKNFLOIQR-UHFFFAOYSA-N
XLogP4.71
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate?
The IUPAC name of benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate (CID 23153485) is benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate.
What is the SMILES notation for benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate?
The canonical SMILES for benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate is CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=O)OCc4ccccc4)c(F)c3)ncn2)CC1.
What is the InChIKey of benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate?
The InChIKey is CFLNRAKNFLOIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-32-12-10-19(11-13-32)33(2)25(34)31-23-15-24(29-17-28-23)37-20-8-9-22(21(27)14-20)30-26(35)36-16-18-6-4-3-5-7-18/h3-9,14-15,17,19H,10-13,16H2,1-2H3,(H,30,35)(H,28,29,31,34).
What are the key properties of benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate?
benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate has a molecular weight of 508.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate is sourced from PubChem (CID 23153485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).