1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

C24H27F3N6O2 — CID 175446679

IUPAC1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCOc1nc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C24H27F3N6O2/c1-13(16-6-5-7-17(20(16)25)21(26)27)28-22-18-12-19(33-10-8-32(9-11-33)15(3)34)24(35-4)31-23(18)30-14(2)29-22/h5-7,12-13,21H,8-11H2,1-4H3,(H,28,29,30,31)
InChIKeyCSXSSFFXBOCGBM-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 175446679) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID175446679
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCOc1nc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C24H27F3N6O2/c1-13(16-6-5-7-17(20(16)25)21(26)27)28-22-18-12-19(33-10-8-32(9-11-33)15(3)34)24(35-4)31-23(18)30-14(2)29-22/h5-7,12-13,21H,8-11H2,1-4H3,(H,28,29,30,31)
InChIKeyCSXSSFFXBOCGBM-UHFFFAOYSA-N
XLogP4.26
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 164596815
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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918159
2-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918239
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918152
tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 164596773
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164918584
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
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175275047
curium;N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-2,3,5,6-tetrahydrothiopyran-4-id-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918509

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is COc1nc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is CSXSSFFXBOCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-13(16-6-5-7-17(20(16)25)21(26)27)28-22-18-12-19(33-10-8-32(9-11-33)15(3)34)24(35-4)31-23(18)30-14(2)29-22/h5-7,12-13,21H,8-11H2,1-4H3,(H,28,29,30,31).
What are the key properties of 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 488.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175446679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).