N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide

C31H32F3N7O3 — CID 77137158

IUPACN-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESCC(=CC(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C31H32F3N7O3/c1-20(31(32,33)34)14-28(42)38-25-4-2-21(3-5-25)15-29(43)41-8-6-22(7-9-41)23-16-26(24-18-36-30(35)37-19-24)39-27(17-23)40-10-12-44-13-11-40/h2-6,14,16-19H,7-13,15H2,1H3,(H,38,42)(H2,35,36,37)
InChIKeyBUVOAYOSALBVCD-UHFFFAOYSA-N
MW607.64 g/mol
LogP4.26
Rot. Bonds7

About N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide

N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide (PubChem CID 77137158) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
PubChem CID77137158
Molecular FormulaC31H32F3N7O3
Molecular Weight607.64 g/mol
Exact Mass607.25
IUPAC NameN-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESCC(=CC(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C31H32F3N7O3/c1-20(31(32,33)34)14-28(42)38-25-4-2-21(3-5-25)15-29(43)41-8-6-22(7-9-41)23-16-26(24-18-36-30(35)37-19-24)39-27(17-23)40-10-12-44-13-11-40/h2-6,14,16-19H,7-13,15H2,1H3,(H,38,42)(H2,35,36,37)
InChIKeyBUVOAYOSALBVCD-UHFFFAOYSA-N
XLogP4.26
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

Momelotinib
CID 25062766
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
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-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
5-(4-(Dimethylamino)phenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 11987868
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
Type II inhibitor, 2
CID 11518032
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
Aminopyrimidine amide, 13e
CID 16118605
Aminopyrimidine amide, 13c
CID 16118609

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide (CID 77137158) is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The canonical SMILES for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide is CC(=CC(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The InChIKey is BUVOAYOSALBVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-20(31(32,33)34)14-28(42)38-25-4-2-21(3-5-25)15-29(43)41-8-6-22(7-9-41)23-16-26(24-18-36-30(35)37-19-24)39-27(17-23)40-10-12-44-13-11-40/h2-6,14,16-19H,7-13,15H2,1H3,(H,38,42)(H2,35,36,37).
What are the key properties of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide has a molecular weight of 607.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide is sourced from PubChem (CID 77137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).