N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine

C23H22F3N3O2S — CID 170316445

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine
SMILESCOc1cc2ncnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1=CCS(=O)CC1
InChIInChI=1S/C23H22F3N3O2S/c1-13(15-4-3-5-16(21(15)24)22(25)26)29-23-18-10-17(14-6-8-32(30)9-7-14)20(31-2)11-19(18)27-12-28-23/h3-6,10-13,22H,7-9H2,1-2H3,(H,27,28,29)/t13-,32?/m1/s1
InChIKeyYIEVJDTWTPMAAD-AOODYEMOSA-N
MW461.51 g/mol
LogP5.42
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine (PubChem CID 170316445) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine
PubChem CID170316445
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine
SMILESCOc1cc2ncnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1=CCS(=O)CC1
InChIInChI=1S/C23H22F3N3O2S/c1-13(15-4-3-5-16(21(15)24)22(25)26)29-23-18-10-17(14-6-8-32(30)9-7-14)20(31-2)11-19(18)27-12-28-23/h3-6,10-13,22H,7-9H2,1-2H3,(H,27,28,29)/t13-,32?/m1/s1
InChIKeyYIEVJDTWTPMAAD-AOODYEMOSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine
CID 167185248
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine
CID 167184935
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
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
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-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
4-[1-(4-fluorophenyl)ethylamino]-7-methoxyquinazolin-6-ol
CID 66755493
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
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine (CID 170316445) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine is COc1cc2ncnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1=CCS(=O)CC1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine?
The InChIKey is YIEVJDTWTPMAAD-AOODYEMOSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-13(15-4-3-5-16(21(15)24)22(25)26)29-23-18-10-17(14-6-8-32(30)9-7-14)20(31-2)11-19(18)27-12-28-23/h3-6,10-13,22H,7-9H2,1-2H3,(H,27,28,29)/t13-,32?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine has a molecular weight of 461.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine is sourced from PubChem (CID 170316445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).