(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine

C19H19BrF3N3O — CID 175920415

IUPAC(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine
SMILES[2H]N1c2cc(Br)c(OC)cc2C(NC(C)c2cccc(C(F)F)c2F)=N[C@@H]1C
InChIInChI=1S/C19H19BrF3N3O/c1-9(11-5-4-6-12(17(11)21)18(22)23)24-19-13-7-16(27-3)14(20)8-15(13)25-10(2)26-19/h4-10,18,25H,1-3H3,(H,24,26)/t9?,10-/m1/s1/i/hD
InChIKeySMKYVRZGUZAZPU-VRVCZJCFSA-N
MW443.29 g/mol
LogP5.40
Rot. Bonds4

About (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine

(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine (PubChem CID 175920415) has the molecular formula C19H19BrF3N3O and a molecular weight of 443.29 g/mol. Its IUPAC name is (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine.

Molecular Properties

Compound Name(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine
PubChem CID175920415
Molecular FormulaC19H19BrF3N3O
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC Name(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine
SMILES[2H]N1c2cc(Br)c(OC)cc2C(NC(C)c2cccc(C(F)F)c2F)=N[C@@H]1C
InChIInChI=1S/C19H19BrF3N3O/c1-9(11-5-4-6-12(17(11)21)18(22)23)24-19-13-7-16(27-3)14(20)8-15(13)25-10(2)26-19/h4-10,18,25H,1-3H3,(H,24,26)/t9?,10-/m1/s1/i/hD
InChIKeySMKYVRZGUZAZPU-VRVCZJCFSA-N
XLogP5.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile
CID 164596891
7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)
CID 175443380
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
CID 167185172
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
CID 162680257
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
CID 164596864
2-cyclopropyl-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-morpholin-4-ylquinolin-4-amine
CID 175516897
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]pyridin-2-one
CID 175516951
(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 162680250

Frequently Asked Questions

What is the IUPAC name of (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine?
The IUPAC name of (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine (CID 175920415) is (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine.
What is the SMILES notation for (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine?
The canonical SMILES for (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine is [2H]N1c2cc(Br)c(OC)cc2C(NC(C)c2cccc(C(F)F)c2F)=N[C@@H]1C.
What is the InChIKey of (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine?
The InChIKey is SMKYVRZGUZAZPU-VRVCZJCFSA-N. The full InChI is InChI=1S/C19H19BrF3N3O/c1-9(11-5-4-6-12(17(11)21)18(22)23)24-19-13-7-16(27-3)14(20)8-15(13)25-10(2)26-19/h4-10,18,25H,1-3H3,(H,24,26)/t9?,10-/m1/s1/i/hD.
What are the key properties of (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine?
(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine has a molecular weight of 443.29 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine is sourced from PubChem (CID 175920415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).