N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide

C53H42FN12O4+ — CID 162431878

About N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide

N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide (PubChem CID 162431878) has the molecular formula C53H42FN12O4+ and a molecular weight of 930.00 g/mol. Its IUPAC name is N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide.

Molecular Properties

• Compound Name: N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide
• PubChem CID: 162431878
• Molecular Formula: C53H42FN12O4+
• Molecular Weight: 930.00 g/mol
• Exact Mass: 929.34
• IUPAC Name: N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide
• SMILES: CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccc(C5CC5)nc4)c(C[n+]4cnc(Nc5ccc(Cc6ccn7ncnc7c6)c(F)c5)c5cc(NC(=O)C#CCCO)ccc54)c3)c2c1
• InChI: InChI=1S/C53H41FN12O4/c1-2-5-50(68)61-38-11-15-46-42(25-38)52(58-30-56-46)63-37-13-18-48(70-41-14-16-45(55-28-41)34-7-8-34)36(24-37)29-65-32-59-53(43-26-39(12-17-47(43)65)62-51(69)6-3-4-21-67)64-40-10-9-35(44(54)27-40)22-33-19-20-66-49(23-33)57-31-60-66/h9-20,23-28,30-32,34,67H,4,7-8,21-22,29H2,1H3,(H3,56,58,61,62,63,68,69)/p+1
• InChIKey: RHDGXNHUANZMKS-UHFFFAOYSA-O
• XLogP: 8.12
• TPSA: 197.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.00
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide?

The IUPAC name of N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide (CID 162431878) is N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide.

What is the SMILES notation for N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide?

The canonical SMILES for N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide is CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccc(C5CC5)nc4)c(C[n+]4cnc(Nc5ccc(Cc6ccn7ncnc7c6)c(F)c5)c5cc(NC(=O)C#CCCO)ccc54)c3)c2c1.

What is the InChIKey of N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide?

The InChIKey is RHDGXNHUANZMKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H41FN12O4/c1-2-5-50(68)61-38-11-15-46-42(25-38)52(58-30-56-46)63-37-13-18-48(70-41-14-16-45(55-28-41)34-7-8-34)36(24-37)29-65-32-59-53(43-26-39(12-17-47(43)65)62-51(69)6-3-4-21-67)64-40-10-9-35(44(54)27-40)22-33-19-20-66-49(23-33)57-31-60-66/h9-20,23-28,30-32,34,67H,4,7-8,21-22,29H2,1H3,(H3,56,58,61,62,63,68,69)/p+1.

What are the key properties of N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide?

N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide has a molecular weight of 930.00 g/mol, XLogP of 8.12, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-2-[(6-cyclopropyl-3-pyridinyl)oxy]phenyl]methyl]-4-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]quinazolin-1-ium-6-yl]-5-hydroxypent-2-ynamide is sourced from PubChem (CID 162431878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).