N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide

C26H21N5O3 — CID 10173760

IUPACN-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCC#Cc1ccc2ncnc(Nc3cnc(Oc4ccccc4)c(C)c3)c2c1
InChIInChI=1S/C26H21N5O3/c1-17-13-20(15-28-26(17)34-21-8-4-3-5-9-21)31-24-22-14-19(10-11-23(22)29-16-30-24)7-6-12-27-25(33)18(2)32/h3-5,8-11,13-16H,12H2,1-2H3,(H,27,33)(H,29,30,31)
InChIKeyQEMKNNHOFFDIAP-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.93
Rot. Bonds6

About N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide

N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide (PubChem CID 10173760) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide
PubChem CID10173760
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC NameN-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCC#Cc1ccc2ncnc(Nc3cnc(Oc4ccccc4)c(C)c3)c2c1
InChIInChI=1S/C26H21N5O3/c1-17-13-20(15-28-26(17)34-21-8-4-3-5-9-21)31-24-22-14-19(10-11-23(22)29-16-30-24)7-6-12-27-25(33)18(2)32/h3-5,8-11,13-16H,12H2,1-2H3,(H,27,33)(H,29,30,31)
InChIKeyQEMKNNHOFFDIAP-UHFFFAOYSA-N
XLogP3.93
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-ethoxy-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide
CID 22484292
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide
CID 22484329
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 22484278
6-[3-(2-methoxyethoxy)prop-1-ynyl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)quinazolin-4-amine
CID 22484384
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide?
The IUPAC name of N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide (CID 10173760) is N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide.
What is the SMILES notation for N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide?
The canonical SMILES for N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide is CC(=O)C(=O)NCC#Cc1ccc2ncnc(Nc3cnc(Oc4ccccc4)c(C)c3)c2c1.
What is the InChIKey of N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide?
The InChIKey is QEMKNNHOFFDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17-13-20(15-28-26(17)34-21-8-4-3-5-9-21)31-24-22-14-19(10-11-23(22)29-16-30-24)7-6-12-27-25(33)18(2)32/h3-5,8-11,13-16H,12H2,1-2H3,(H,27,33)(H,29,30,31).
What are the key properties of N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide?
N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide has a molecular weight of 451.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide is sourced from PubChem (CID 10173760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).