4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol

C29H28N4O — CID 18616674

IUPAC4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(C#Cc2ccc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3c2)CC1
InChIInChI=1S/C29H28N4O/c1-33-17-15-29(34,16-18-33)14-13-24-9-12-27-26(20-24)28(31-21-30-27)32-25-10-7-23(8-11-25)19-22-5-3-2-4-6-22/h2-12,20-21,34H,15-19H2,1H3,(H,30,31,32)
InChIKeyDIVKNHYLNQCBCV-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.77
Rot. Bonds4

About 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol

4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol (PubChem CID 18616674) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol
PubChem CID18616674
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(C#Cc2ccc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3c2)CC1
InChIInChI=1S/C29H28N4O/c1-33-17-15-29(34,16-18-33)14-13-24-9-12-27-26(20-24)28(31-21-30-27)32-25-10-7-23(8-11-25)19-22-5-3-2-4-6-22/h2-12,20-21,34H,15-19H2,1H3,(H,30,31,32)
InChIKeyDIVKNHYLNQCBCV-UHFFFAOYSA-N
XLogP4.77
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
CID 18616600
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
6-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 132609713
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;2-methylpropan-1-amine
CID 145172275
4-anilinoquinazolin-6-ol;ethane
CID 91520479
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
N-(4-benzylphenyl)thieno[3,2-d]pyrimidin-4-amine;hydrochloride
CID 22112828
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol (CID 18616674) is 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol is CN1CCC(O)(C#Cc2ccc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3c2)CC1.
What is the InChIKey of 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol?
The InChIKey is DIVKNHYLNQCBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-33-17-15-29(34,16-18-33)14-13-24-9-12-27-26(20-24)28(31-21-30-27)32-25-10-7-23(8-11-25)19-22-5-3-2-4-6-22/h2-12,20-21,34H,15-19H2,1H3,(H,30,31,32).
What are the key properties of 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol?
4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol has a molecular weight of 448.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 18616674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).