1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol

C21H27BrF2N4O2 — CID 168906662

IUPAC1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESCN(C)CC1(COc2nc(N3CCCC(C)(O)C3)c3cc(F)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C21H27BrF2N4O2/c1-20(29)5-4-8-28(10-20)18-13-9-14(23)15(22)16(24)17(13)25-19(26-18)30-12-21(6-7-21)11-27(2)3/h9,29H,4-8,10-12H2,1-3H3
InChIKeyFXZFJXSYJFCGQA-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.74
Rot. Bonds6

About 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol

1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 168906662) has the molecular formula C21H27BrF2N4O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
PubChem CID168906662
Molecular FormulaC21H27BrF2N4O2
Molecular Weight485.37 g/mol
Exact Mass484.13
IUPAC Name1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESCN(C)CC1(COc2nc(N3CCCC(C)(O)C3)c3cc(F)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C21H27BrF2N4O2/c1-20(29)5-4-8-28(10-20)18-13-9-14(23)15(22)16(24)17(13)25-19(26-18)30-12-21(6-7-21)11-27(2)3/h9,29H,4-8,10-12H2,1-3H3
InChIKeyFXZFJXSYJFCGQA-UHFFFAOYSA-N
XLogP3.74
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169126379
1-[1-[[7-bromo-6,8-difluoro-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 169126528
(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534932
(3R)-1-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-amine
CID 171613477
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 169126575
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(1,5-dimethyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638313
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-bromo-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 170956880
(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 167380990
(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906638
(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906553
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 175638252

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol (CID 168906662) is 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol is CN(C)CC1(COc2nc(N3CCCC(C)(O)C3)c3cc(F)c(Br)c(F)c3n2)CC1.
What is the InChIKey of 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is FXZFJXSYJFCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrF2N4O2/c1-20(29)5-4-8-28(10-20)18-13-9-14(23)15(22)16(24)17(13)25-19(26-18)30-12-21(6-7-21)11-27(2)3/h9,29H,4-8,10-12H2,1-3H3.
What are the key properties of 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 485.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 168906662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).