4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide

C32H33N5O3 — CID 90656045

IUPAC4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nccc(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1
InChIInChI=1S/C32H33N5O3/c1-32(2,3)25-11-7-22(8-12-25)30(38)35-27-6-4-5-24(21-27)29-33-16-15-28(36-29)34-26-13-9-23(10-14-26)31(39)37-17-19-40-20-18-37/h4-16,21H,17-20H2,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyXXOGRVWUVZMREQ-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.91
Rot. Bonds6

About 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide

4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide (PubChem CID 90656045) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide
PubChem CID90656045
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nccc(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1
InChIInChI=1S/C32H33N5O3/c1-32(2,3)25-11-7-22(8-12-25)30(38)35-27-6-4-5-24(21-27)29-33-16-15-28(36-29)34-26-13-9-23(10-14-26)31(39)37-17-19-40-20-18-37/h4-16,21H,17-20H2,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyXXOGRVWUVZMREQ-UHFFFAOYSA-N
XLogP5.91
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Momelotinib
CID 25062766
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 71721544
N-(3-Tert-Butylphenyl)-4-Methyl-3-[6-(Morpholin-4-Yl)pyrimidin-4-Yl]benzamide
CID 129010136
Aminopyrimidine amide, 21
CID 16118323
N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
N-(2-Methoxyethyl)-4-[(6-Pyridin-4-Ylquinazolin-2-Yl)amino]benzamide
CID 24891645
4-Tert-Butyl-N-[2-Methyl-3-(6-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}-7h-Purin-2-Yl)phenyl]benzamide
CID 53356518
Jnk-IN-2
CID 57340680
Bisanilinopyrimidine, 9a
CID 70702148
4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
CID 121249908
Jnk-IN-9
CID 57340687

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide (CID 90656045) is 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nccc(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide?
The InChIKey is XXOGRVWUVZMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-32(2,3)25-11-7-22(8-12-25)30(38)35-27-6-4-5-24(21-27)29-33-16-15-28(36-29)34-26-13-9-23(10-14-26)31(39)37-17-19-40-20-18-37/h4-16,21H,17-20H2,1-3H3,(H,35,38)(H,33,34,36).
What are the key properties of 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-[4-(morpholine-4-carbonyl)anilino]pyrimidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 90656045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).