1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone

C28H33F3N6O3 — CID 175195097

IUPAC1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
SMILESCOc1nc2nc(C)nc(NC(C)c3cccc(C(F)(F)CO)c3F)c2cc1C1=CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C28H33F3N6O3/c1-16(19-7-6-8-22(24(19)29)28(30,31)15-38)32-25-21-13-20(27(40-5)35-26(21)34-17(2)33-25)18-9-11-37(12-10-18)23(39)14-36(3)4/h6-9,13,16,38H,10-12,14-15H2,1-5H3,(H,32,33,34,35)
InChIKeyNXGUPUDHMMAEKZ-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.92
Rot. Bonds9

About 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 175195097) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
PubChem CID175195097
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
SMILESCOc1nc2nc(C)nc(NC(C)c3cccc(C(F)(F)CO)c3F)c2cc1C1=CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C28H33F3N6O3/c1-16(19-7-6-8-22(24(19)29)28(30,31)15-38)32-25-21-13-20(27(40-5)35-26(21)34-17(2)33-25)18-9-11-37(12-10-18)23(39)14-36(3)4/h6-9,13,16,38H,10-12,14-15H2,1-5H3,(H,32,33,34,35)
InChIKeyNXGUPUDHMMAEKZ-UHFFFAOYSA-N
XLogP3.92
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Related Compounds

2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162516045
2-[3-[(1R)-1-[[3-(3,6-dihydro-2H-pyran-4-yl)-7-methylpyrimido[4,5-c]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 162516084
N-[(1R)-1-[3-[2-(azetidin-1-yl)-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-cyclopropyl-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine;curium
CID 164919171
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166073121
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
CID 157446883
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 166057864
N-[(1R)-1-[3-[1,1-difluoro-3-(1-propan-2-ylazetidin-3-yl)propyl]-2-fluorophenyl]ethyl]-6-(1-isocyanocyclopropyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 167376154

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone (CID 175195097) is 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone is COc1nc2nc(C)nc(NC(C)c3cccc(C(F)(F)CO)c3F)c2cc1C1=CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is NXGUPUDHMMAEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-16(19-7-6-8-22(24(19)29)28(30,31)15-38)32-25-21-13-20(27(40-5)35-26(21)34-17(2)33-25)18-9-11-37(12-10-18)23(39)14-36(3)4/h6-9,13,16,38H,10-12,14-15H2,1-5H3,(H,32,33,34,35).
What are the key properties of 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 558.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 175195097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).