[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone

C25H29BrN4O3 — CID 163444041

IUPAC[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(-c3ncnc4ccc(Br)cc34)c2)CCN1C(O)OC(C)(C)C
InChIInChI=1S/C25H29BrN4O3/c1-16-14-29(10-11-30(16)24(32)33-25(2,3)4)23(31)18-7-5-6-17(12-18)22-20-13-19(26)8-9-21(20)27-15-28-22/h5-9,12-13,15-16,24,32H,10-11,14H2,1-4H3/t16-,24?/m1/s1
InChIKeyBAZFFFBCORTRBX-YAOANENCSA-N
MW513.44 g/mol
LogP4.30
Rot. Bonds4

About [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone

[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone (PubChem CID 163444041) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone
PubChem CID163444041
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(-c3ncnc4ccc(Br)cc34)c2)CCN1C(O)OC(C)(C)C
InChIInChI=1S/C25H29BrN4O3/c1-16-14-29(10-11-30(16)24(32)33-25(2,3)4)23(31)18-7-5-6-17(12-18)22-20-13-19(26)8-9-21(20)27-15-28-22/h5-9,12-13,15-16,24,32H,10-11,14H2,1-4H3/t16-,24?/m1/s1
InChIKeyBAZFFFBCORTRBX-YAOANENCSA-N
XLogP4.30
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methane;[3-[6-(2-methoxypyrimidin-5-yl)quinazolin-4-yl]phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 157494282
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
CID 123471694
3-(6-bromoquinazolin-4-yl)-5-fluorobenzoic acid
CID 86732706
2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
CID 163497559
(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
CID 123637401
1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71550829
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
3-(6-bromoquinazolin-4-yl)benzonitrile
CID 68516089
(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
CID 125440514
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone (CID 163444041) is [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cccc(-c3ncnc4ccc(Br)cc34)c2)CCN1C(O)OC(C)(C)C.
What is the InChIKey of [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone?
The InChIKey is BAZFFFBCORTRBX-YAOANENCSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-16-14-29(10-11-30(16)24(32)33-25(2,3)4)23(31)18-7-5-6-17(12-18)22-20-13-19(26)8-9-21(20)27-15-28-22/h5-9,12-13,15-16,24,32H,10-11,14H2,1-4H3/t16-,24?/m1/s1.
What are the key properties of [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone?
[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone has a molecular weight of 513.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 163444041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).