1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol

C25H20ClN3O2 — CID 69484949

IUPAC1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
SMILESCCC(O)C#Cc1ccc2ncnc(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2c1
InChIInChI=1S/C25H20ClN3O2/c1-2-19(30)11-8-17-9-12-23-21(14-17)25(28-16-27-23)29-18-10-13-24(22(26)15-18)31-20-6-4-3-5-7-20/h3-7,9-10,12-16,19,30H,2H2,1H3,(H,27,28,29)
InChIKeyPBAJCPLEZNNSLG-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.94
Rot. Bonds5

About 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol

1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol (PubChem CID 69484949) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol.

Molecular Properties

Compound Name1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
PubChem CID69484949
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
SMILESCCC(O)C#Cc1ccc2ncnc(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2c1
InChIInChI=1S/C25H20ClN3O2/c1-2-19(30)11-8-17-9-12-23-21(14-17)25(28-16-27-23)29-18-10-13-24(22(26)15-18)31-20-6-4-3-5-7-20/h3-7,9-10,12-16,19,30H,2H2,1H3,(H,27,28,29)
InChIKeyPBAJCPLEZNNSLG-UHFFFAOYSA-N
XLogP5.94
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.94
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

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-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide
CID 22484157
N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 22484278
[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 22557064
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
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 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol?
The IUPAC name of 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol (CID 69484949) is 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol.
What is the SMILES notation for 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol?
The canonical SMILES for 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol is CCC(O)C#Cc1ccc2ncnc(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2c1.
What is the InChIKey of 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol?
The InChIKey is PBAJCPLEZNNSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-2-19(30)11-8-17-9-12-23-21(14-17)25(28-16-27-23)29-18-10-13-24(22(26)15-18)31-20-6-4-3-5-7-20/h3-7,9-10,12-16,19,30H,2H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol?
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol has a molecular weight of 429.91 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol is sourced from PubChem (CID 69484949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).