2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

C55H64BBrN8O4 — CID 164990044

IUPAC2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESC.CC(C)(O)c1cncc(Br)c1.CC(Nc1ncnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
InChIInChI=1S/C24H24N4O.C22H26BN3O2.C8H10BrNO.CH4/c1-16(17-7-5-4-6-8-17)28-23-21-12-18(9-10-22(21)26-15-27-23)19-11-20(14-25-13-19)24(2,3)29;1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-8(2,11)6-3-7(9)5-10-4-6;/h4-16,29H,1-3H3,(H,26,27,28);6-15H,1-5H3,(H,24,25,26);3-5,11H,1-2H3;1H4
InChIKeyGSKKDNBPLYEAAD-UHFFFAOYSA-N
MW991.88 g/mol
LogP11.90
Rot. Bonds10

About 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 164990044) has the molecular formula C55H64BBrN8O4 and a molecular weight of 991.88 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID164990044
Molecular FormulaC55H64BBrN8O4
Molecular Weight991.88 g/mol
Exact Mass990.43
IUPAC Name2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESC.CC(C)(O)c1cncc(Br)c1.CC(Nc1ncnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
InChIInChI=1S/C24H24N4O.C22H26BN3O2.C8H10BrNO.CH4/c1-16(17-7-5-4-6-8-17)28-23-21-12-18(9-10-22(21)26-15-27-23)19-11-20(14-25-13-19)24(2,3)29;1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-8(2,11)6-3-7(9)5-10-4-6;/h4-16,29H,1-3H3,(H,26,27,28);6-15H,1-5H3,(H,24,25,26);3-5,11H,1-2H3;1H4
InChIKeyGSKKDNBPLYEAAD-UHFFFAOYSA-N
XLogP11.90
TPSA160.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.88
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine with MolForge

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Related Compounds

US9969749, Example 1-95
CID 121266104
2-[8-Fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol
CID 163381258
2-[8-Fluoro-6-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol
CID 163381277
2-[8-Fluoro-6-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol
CID 163381294
2-[8-Fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol
CID 163381303
2-[8-Fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol
CID 163381325
2-[8-Fluoro-6-[5-fluoro-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]propan-2-ol
CID 163381381
2-[5-[4-(Benzylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol
CID 169491178
4-(4-Bromophenyl)-1-[4-(quinolin-6-ylamino)quinazolin-2-yl]piperidin-4-ol
CID 3771621
1-[3-Benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol
CID 58281433
2-[5-[6-[3-[4-(Methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol
CID 123683689
4-[(4-amino-8-bromopyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 157329851

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 164990044) is 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is C.CC(C)(O)c1cncc(Br)c1.CC(Nc1ncnc2ccc(-c3cncc(C(C)(C)O)c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is GSKKDNBPLYEAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O.C22H26BN3O2.C8H10BrNO.CH4/c1-16(17-7-5-4-6-8-17)28-23-21-12-18(9-10-22(21)26-15-27-23)19-11-20(14-25-13-19)24(2,3)29;1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-8(2,11)6-3-7(9)5-10-4-6;/h4-16,29H,1-3H3,(H,26,27,28);6-15H,1-5H3,(H,24,25,26);3-5,11H,1-2H3;1H4.
What are the key properties of 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 991.88 g/mol, XLogP of 11.90, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)propan-2-ol;methane;2-[5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]propan-2-ol;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 164990044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).