6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine

C18H16BrF3N4O — CID 175961562

IUPAC6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCCOc1nc(Br)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C18H16BrF3N4O/c1-3-27-18-15-12(7-13(19)26-18)17(24-8-23-15)25-9(2)10-5-4-6-11(14(10)20)16(21)22/h4-9,16H,3H2,1-2H3,(H,23,24,25)/t9-/m1/s1
InChIKeyLVVLGAPOEDOHEZ-SECBINFHSA-N
MW441.25 g/mol
LogP5.44
Rot. Bonds6

About 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine

6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine (PubChem CID 175961562) has the molecular formula C18H16BrF3N4O and a molecular weight of 441.25 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine
PubChem CID175961562
Molecular FormulaC18H16BrF3N4O
Molecular Weight441.25 g/mol
Exact Mass440.05
IUPAC Name6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCCOc1nc(Br)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C18H16BrF3N4O/c1-3-27-18-15-12(7-13(19)26-18)17(24-8-23-15)25-9(2)10-5-4-6-11(14(10)20)16(21)22/h4-9,16H,3H2,1-2H3,(H,23,24,25)/t9-/m1/s1
InChIKeyLVVLGAPOEDOHEZ-SECBINFHSA-N
XLogP5.44
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.25
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
CID 170323979
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(1-methylidene-1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 170568542
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 170568565
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
8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751013
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918184
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164919015
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine (CID 175961562) is 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine is CCOc1nc(Br)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LVVLGAPOEDOHEZ-SECBINFHSA-N. The full InChI is InChI=1S/C18H16BrF3N4O/c1-3-27-18-15-12(7-13(19)26-18)17(24-8-23-15)25-9(2)10-5-4-6-11(14(10)20)16(21)22/h4-9,16H,3H2,1-2H3,(H,23,24,25)/t9-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine?
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 441.25 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175961562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).