6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine

C25H22N4O2 — CID 139930661

IUPAC6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
SMILESCOc1cc(Nc2ncnc3ccc(C#CC(C)N)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C25H22N4O2/c1-17(26)8-9-18-10-12-22-21(14-18)25(28-16-27-22)29-19-11-13-23(24(15-19)30-2)31-20-6-4-3-5-7-20/h3-7,10-17H,26H2,1-2H3,(H,27,28,29)
InChIKeyNBHJGPNZRXMROK-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.87
Rot. Bonds5

About 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine

6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine (PubChem CID 139930661) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
PubChem CID139930661
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
SMILESCOc1cc(Nc2ncnc3ccc(C#CC(C)N)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C25H22N4O2/c1-17(26)8-9-18-10-12-22-21(14-18)25(28-16-27-22)29-19-11-13-23(24(15-19)30-2)31-20-6-4-3-5-7-20/h3-7,10-17H,26H2,1-2H3,(H,27,28,29)
InChIKeyNBHJGPNZRXMROK-UHFFFAOYSA-N
XLogP4.87
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
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
[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 44586019
N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
CID 70034685
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine (CID 139930661) is 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine is COc1cc(Nc2ncnc3ccc(C#CC(C)N)cc23)ccc1Oc1ccccc1.
What is the InChIKey of 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
The InChIKey is NBHJGPNZRXMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17(26)8-9-18-10-12-22-21(14-18)25(28-16-27-22)29-19-11-13-23(24(15-19)30-2)31-20-6-4-3-5-7-20/h3-7,10-17H,26H2,1-2H3,(H,27,28,29).
What are the key properties of 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine?
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine has a molecular weight of 410.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 139930661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).