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

C36H44FN9O2 — CID 71023941

IUPAC4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2CF)CC1
InChIInChI=1S/C36H44FN9O2/c1-3-44-13-15-46(16-14-44)33-9-7-27(21-28(33)24-37)36(47)42-29-8-6-26(2)31(22-29)43-35-30(5-4-10-39-35)32-23-34(41-25-40-32)38-11-12-45-17-19-48-20-18-45/h4-10,21-23,25H,3,11-20,24H2,1-2H3,(H,39,43)(H,42,47)(H,38,40,41)
InChIKeyBYVIOAXIGDPLDO-UHFFFAOYSA-N
MW653.81 g/mol
LogP5.20
Rot. Bonds12

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

4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 71023941) has the molecular formula C36H44FN9O2 and a molecular weight of 653.81 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide
PubChem CID71023941
Molecular FormulaC36H44FN9O2
Molecular Weight653.81 g/mol
Exact Mass653.36
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2CF)CC1
InChIInChI=1S/C36H44FN9O2/c1-3-44-13-15-46(16-14-44)33-9-7-27(21-28(33)24-37)36(47)42-29-8-6-26(2)31(22-29)43-35-30(5-4-10-39-35)32-23-34(41-25-40-32)38-11-12-45-17-19-48-20-18-45/h4-10,21-23,25H,3,11-20,24H2,1-2H3,(H,39,43)(H,42,47)(H,38,40,41)
InChIKeyBYVIOAXIGDPLDO-UHFFFAOYSA-N
XLogP5.20
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide (CID 71023941) is 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide is CCN1CCN(c2ccc(C(=O)Nc3ccc(C)c(Nc4ncccc4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2CF)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is BYVIOAXIGDPLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN9O2/c1-3-44-13-15-46(16-14-44)33-9-7-27(21-28(33)24-37)36(47)42-29-8-6-26(2)31(22-29)43-35-30(5-4-10-39-35)32-23-34(41-25-40-32)38-11-12-45-17-19-48-20-18-45/h4-10,21-23,25H,3,11-20,24H2,1-2H3,(H,39,43)(H,42,47)(H,38,40,41).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide?
4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 653.81 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-(fluoromethyl)-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 71023941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).