3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide

C32H30FN7O2 — CID 135331306

IUPAC3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1
InChIInChI=1S/C32H30FN7O2/c1-21-3-4-24(15-30(21)38-32-34-10-9-29(37-32)23-5-7-25(33)8-6-23)31(41)36-26-16-27(39-11-13-42-14-12-39)18-28(17-26)40-19-22(2)35-20-40/h3-10,15-20H,11-14H2,1-2H3,(H,36,41)(H,34,37,38)
InChIKeyOEIRBDCRIGNXFE-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.92
Rot. Bonds7

About 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide

3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide (PubChem CID 135331306) has the molecular formula C32H30FN7O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide
PubChem CID135331306
Molecular FormulaC32H30FN7O2
Molecular Weight563.64 g/mol
Exact Mass563.24
IUPAC Name3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1
InChIInChI=1S/C32H30FN7O2/c1-21-3-4-24(15-30(21)38-32-34-10-9-29(37-32)23-5-7-25(33)8-6-23)31(41)36-26-16-27(39-11-13-42-14-12-39)18-28(17-26)40-19-22(2)35-20-40/h3-10,15-20H,11-14H2,1-2H3,(H,36,41)(H,34,37,38)
InChIKeyOEIRBDCRIGNXFE-UHFFFAOYSA-N
XLogP5.92
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
CID 4369496
Jnk-IN-8
CID 57340686
Nilotinib Hydrochloride Anhydrous
CID 16006490
Cgp-74588
CID 9869737
Ddr-trk-1
CID 121231414
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
4-Methyl-n-phenyl-3-((3-(4-pyrimidinyl)-2-pyridinyl)amino)benzamide
CID 11617856

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
The IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide (CID 135331306) is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
The canonical SMILES for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
The InChIKey is OEIRBDCRIGNXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2/c1-21-3-4-24(15-30(21)38-32-34-10-9-29(37-32)23-5-7-25(33)8-6-23)31(41)36-26-16-27(39-11-13-42-14-12-39)18-28(17-26)40-19-22(2)35-20-40/h3-10,15-20H,11-14H2,1-2H3,(H,36,41)(H,34,37,38).
What are the key properties of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide?
3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide has a molecular weight of 563.64 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-morpholin-4-ylphenyl]benzamide is sourced from PubChem (CID 135331306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).