6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C26H28F3N5O3 — CID 166129959

IUPAC6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC1(c2cc3c(N(C)Cc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2C[C@H]1CN2C(C)=O
InChIInChI=1S/C26H28F3N5O3/c1-14(35)34-12-16-8-17(34)10-26(16,37-4)20-9-19-23(30-13-31-24(19)33(3)25(20)36)32(2)11-15-6-5-7-18(21(15)27)22(28)29/h5-7,9,13,16-17,22H,8,10-12H2,1-4H3/t16-,17?,26?/m0/s1
InChIKeyVMIIXCMHXNMVRO-VZMMAYBGSA-N
MW515.54 g/mol
LogP3.52
Rot. Bonds6

About 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166129959) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID166129959
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Name6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC1(c2cc3c(N(C)Cc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2C[C@H]1CN2C(C)=O
InChIInChI=1S/C26H28F3N5O3/c1-14(35)34-12-16-8-17(34)10-26(16,37-4)20-9-19-23(30-13-31-24(19)33(3)25(20)36)32(2)11-15-6-5-7-18(21(15)27)22(28)29/h5-7,9,13,16-17,22H,8,10-12H2,1-4H3/t16-,17?,26?/m0/s1
InChIKeyVMIIXCMHXNMVRO-VZMMAYBGSA-N
XLogP3.52
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737378
4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-[4-(oxetan-3-yloxy)-1-oxothian-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 166129867
CID 156737295
CID 156737295
4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 166129936
6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407737
6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 165407736
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165398564
4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 166129942

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 166129959) is 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is COC1(c2cc3c(N(C)Cc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2C[C@H]1CN2C(C)=O.
What is the InChIKey of 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VMIIXCMHXNMVRO-VZMMAYBGSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-14(35)34-12-16-8-17(34)10-26(16,37-4)20-9-19-23(30-13-31-24(19)33(3)25(20)36)32(2)11-15-6-5-7-18(21(15)27)22(28)29/h5-7,9,13,16-17,22H,8,10-12H2,1-4H3/t16-,17?,26?/m0/s1.
What are the key properties of 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 515.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166129959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).