N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine

C54H48N8O7S2 — CID 157353747

IUPACN-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
SMILESCOc1cc(Nc2ncnc3ccc(C#CC4CN(S(C)(=O)=O)C4)cc23)ccc1Oc1ccccc1.Cc1cc(Nc2ncnc3ccc(C#CC4CN(S(C)(=O)=O)C4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C27H24N4O4S.C27H24N4O3S/c1-34-26-15-21(11-13-25(26)35-22-6-4-3-5-7-22)30-27-23-14-19(10-12-24(23)28-18-29-27)8-9-20-16-31(17-20)36(2,32)33;1-19-14-22(11-13-26(19)34-23-6-4-3-5-7-23)30-27-24-15-20(10-12-25(24)28-18-29-27)8-9-21-16-31(17-21)35(2,32)33/h3-7,10-15,18,20H,16-17H2,1-2H3,(H,28,29,30);3-7,10-15,18,21H,16-17H2,1-2H3,(H,28,29,30)
InChIKeyBHVIPEWHWWPTHS-UHFFFAOYSA-N
MW985.16 g/mol
LogP9.13
Rot. Bonds11

About N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine

N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine (PubChem CID 157353747) has the molecular formula C54H48N8O7S2 and a molecular weight of 985.16 g/mol. Its IUPAC name is N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
PubChem CID157353747
Molecular FormulaC54H48N8O7S2
Molecular Weight985.16 g/mol
Exact Mass984.31
IUPAC NameN-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
SMILESCOc1cc(Nc2ncnc3ccc(C#CC4CN(S(C)(=O)=O)C4)cc23)ccc1Oc1ccccc1.Cc1cc(Nc2ncnc3ccc(C#CC4CN(S(C)(=O)=O)C4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C27H24N4O4S.C27H24N4O3S/c1-34-26-15-21(11-13-25(26)35-22-6-4-3-5-7-22)30-27-23-14-19(10-12-24(23)28-18-29-27)8-9-20-16-31(17-20)36(2,32)33;1-19-14-22(11-13-26(19)34-23-6-4-3-5-7-23)30-27-24-15-20(10-12-25(24)28-18-29-27)8-9-21-16-31(17-21)35(2,32)33/h3-7,10-15,18,20H,16-17H2,1-2H3,(H,28,29,30);3-7,10-15,18,21H,16-17H2,1-2H3,(H,28,29,30)
InChIKeyBHVIPEWHWWPTHS-UHFFFAOYSA-N
XLogP9.13
TPSA178.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.16
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044
N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
N-(3-methyl-4-pyridin-3-yloxyphenyl)-6-(2-piperidin-4-ylethynyl)quinazolin-4-amine
CID 10160134
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
CID 70034685
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine?
The IUPAC name of N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine (CID 157353747) is N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine?
The canonical SMILES for N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine is COc1cc(Nc2ncnc3ccc(C#CC4CN(S(C)(=O)=O)C4)cc23)ccc1Oc1ccccc1.Cc1cc(Nc2ncnc3ccc(C#CC4CN(S(C)(=O)=O)C4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine?
The InChIKey is BHVIPEWHWWPTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S.C27H24N4O3S/c1-34-26-15-21(11-13-25(26)35-22-6-4-3-5-7-22)30-27-23-14-19(10-12-24(23)28-18-29-27)8-9-20-16-31(17-20)36(2,32)33;1-19-14-22(11-13-26(19)34-23-6-4-3-5-7-23)30-27-24-15-20(10-12-25(24)28-18-29-27)8-9-21-16-31(17-21)35(2,32)33/h3-7,10-15,18,20H,16-17H2,1-2H3,(H,28,29,30);3-7,10-15,18,21H,16-17H2,1-2H3,(H,28,29,30).
What are the key properties of N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine?
N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine has a molecular weight of 985.16 g/mol, XLogP of 9.13, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine is sourced from PubChem (CID 157353747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).