2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide

C54H48N10O4 — CID 87701103

IUPAC2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide
SMILESCOC(C(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccnc4)c(C)c3)c2c1)N(c1ccc(Oc2ccc(C)nc2)c(C)c1)c1ncnc2ccc(C#CC3CCCNC3)cc12
InChIInChI=1S/C54H48N10O4/c1-35-26-41(16-21-49(35)67-43-10-7-24-56-31-43)63-51-45-28-38(14-19-47(45)59-33-61-51)8-6-25-57-53(65)54(66-4)64(42-17-22-50(36(2)27-42)68-44-18-11-37(3)58-32-44)52-46-29-39(15-20-48(46)60-34-62-52)12-13-40-9-5-23-55-30-40/h7,10-11,14-22,24,26-29,31-34,40,54-55H,5,9,23,25,30H2,1-4H3,(H,57,65)(H,59,61,63)
InChIKeyGTSDVRMBBNLIBU-UHFFFAOYSA-N
MW901.04 g/mol
LogP9.25
Rot. Bonds12

About 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide

2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide (PubChem CID 87701103) has the molecular formula C54H48N10O4 and a molecular weight of 901.04 g/mol. Its IUPAC name is 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide
PubChem CID87701103
Molecular FormulaC54H48N10O4
Molecular Weight901.04 g/mol
Exact Mass900.39
IUPAC Name2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide
SMILESCOC(C(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccnc4)c(C)c3)c2c1)N(c1ccc(Oc2ccc(C)nc2)c(C)c1)c1ncnc2ccc(C#CC3CCCNC3)cc12
InChIInChI=1S/C54H48N10O4/c1-35-26-41(16-21-49(35)67-43-10-7-24-56-31-43)63-51-45-28-38(14-19-47(45)59-33-61-51)8-6-25-57-53(65)54(66-4)64(42-17-22-50(36(2)27-42)68-44-18-11-37(3)58-32-44)52-46-29-39(15-20-48(46)60-34-62-52)12-13-40-9-5-23-55-30-40/h7,10-11,14-22,24,26-29,31-34,40,54-55H,5,9,23,25,30H2,1-4H3,(H,57,65)(H,59,61,63)
InChIKeyGTSDVRMBBNLIBU-UHFFFAOYSA-N
XLogP9.25
TPSA161.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.04
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide?
The IUPAC name of 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide (CID 87701103) is 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide is COC(C(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccnc4)c(C)c3)c2c1)N(c1ccc(Oc2ccc(C)nc2)c(C)c1)c1ncnc2ccc(C#CC3CCCNC3)cc12.
What is the InChIKey of 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide?
The InChIKey is GTSDVRMBBNLIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N10O4/c1-35-26-41(16-21-49(35)67-43-10-7-24-56-31-43)63-51-45-28-38(14-19-47(45)59-33-61-51)8-6-25-57-53(65)54(66-4)64(42-17-22-50(36(2)27-42)68-44-18-11-37(3)58-32-44)52-46-29-39(15-20-48(46)60-34-62-52)12-13-40-9-5-23-55-30-40/h7,10-11,14-22,24,26-29,31-34,40,54-55H,5,9,23,25,30H2,1-4H3,(H,57,65)(H,59,61,63).
What are the key properties of 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide?
2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide has a molecular weight of 901.04 g/mol, XLogP of 9.25, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]-N-[6-(2-piperidin-3-ylethynyl)quinazolin-4-yl]anilino]-N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 87701103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).