3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide

C36H43FN8O3 — CID 71023917

IUPAC3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCc1ccc(NC(=O)c2cc(CF)cc(OC3CCN(C)CC3)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C36H43FN8O3/c1-25-5-6-28(42-36(46)27-18-26(23-37)19-30(20-27)48-29-7-11-44(2)12-8-29)21-32(25)43-35-31(4-3-9-39-35)33-22-34(41-24-40-33)38-10-13-45-14-16-47-17-15-45/h3-6,9,18-22,24,29H,7-8,10-17,23H2,1-2H3,(H,39,43)(H,42,46)(H,38,40,41)
InChIKeyOYHARMJPAMZLPS-UHFFFAOYSA-N
MW654.79 g/mol
LogP5.53
Rot. Bonds12

About 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide

3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide (PubChem CID 71023917) has the molecular formula C36H43FN8O3 and a molecular weight of 654.79 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide
PubChem CID71023917
Molecular FormulaC36H43FN8O3
Molecular Weight654.79 g/mol
Exact Mass654.34
IUPAC Name3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCc1ccc(NC(=O)c2cc(CF)cc(OC3CCN(C)CC3)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C36H43FN8O3/c1-25-5-6-28(42-36(46)27-18-26(23-37)19-30(20-27)48-29-7-11-44(2)12-8-29)21-32(25)43-35-31(4-3-9-39-35)33-22-34(41-24-40-33)38-10-13-45-14-16-47-17-15-45/h3-6,9,18-22,24,29H,7-8,10-17,23H2,1-2H3,(H,39,43)(H,42,46)(H,38,40,41)
InChIKeyOYHARMJPAMZLPS-UHFFFAOYSA-N
XLogP5.53
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide?
The IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide (CID 71023917) is 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide is Cc1ccc(NC(=O)c2cc(CF)cc(OC3CCN(C)CC3)c2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide?
The InChIKey is OYHARMJPAMZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN8O3/c1-25-5-6-28(42-36(46)27-18-26(23-37)19-30(20-27)48-29-7-11-44(2)12-8-29)21-32(25)43-35-31(4-3-9-39-35)33-22-34(41-24-40-33)38-10-13-45-14-16-47-17-15-45/h3-6,9,18-22,24,29H,7-8,10-17,23H2,1-2H3,(H,39,43)(H,42,46)(H,38,40,41).
What are the key properties of 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide?
3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide has a molecular weight of 654.79 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-5-(1-methylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 71023917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).