2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide

C26H22FN5O2 — CID 10276018

IUPAC2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide
SMILESCc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CF)cc34)cc2C)cn1
InChIInChI=1S/C26H22FN5O2/c1-17-12-20(7-10-24(17)34-21-8-5-18(2)29-15-21)32-26-22-13-19(4-3-11-28-25(33)14-27)6-9-23(22)30-16-31-26/h5-10,12-13,15-16H,11,14H2,1-2H3,(H,28,33)(H,30,31,32)
InChIKeyHKXJUPUXPYJGBC-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.61
Rot. Bonds6

About 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide

2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide (PubChem CID 10276018) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide
PubChem CID10276018
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide
SMILESCc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CF)cc34)cc2C)cn1
InChIInChI=1S/C26H22FN5O2/c1-17-12-20(7-10-24(17)34-21-8-5-18(2)29-15-21)32-26-22-13-19(4-3-11-28-25(33)14-27)6-9-23(22)30-16-31-26/h5-10,12-13,15-16H,11,14H2,1-2H3,(H,28,33)(H,30,31,32)
InChIKeyHKXJUPUXPYJGBC-UHFFFAOYSA-N
XLogP4.61
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?
The IUPAC name of 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide (CID 10276018) is 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CF)cc34)cc2C)cn1.
What is the InChIKey of 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?
The InChIKey is HKXJUPUXPYJGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-17-12-20(7-10-24(17)34-21-8-5-18(2)29-15-21)32-26-22-13-19(4-3-11-28-25(33)14-27)6-9-23(22)30-16-31-26/h5-10,12-13,15-16H,11,14H2,1-2H3,(H,28,33)(H,30,31,32).
What are the key properties of 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?
2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 10276018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).