1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide

C58H56N10O9 — CID 87933467

About 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide

1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide (PubChem CID 87933467) has the molecular formula C58H56N10O9 and a molecular weight of 1037.15 g/mol. Its IUPAC name is 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide.

Molecular Properties

• Compound Name: 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide
• PubChem CID: 87933467
• Molecular Formula: C58H56N10O9
• Molecular Weight: 1037.15 g/mol
• Exact Mass: 1036.42
• IUPAC Name: 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide
• SMILES: COC1(C(=O)O)CC1.COCCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1C#CCNC(C)=O.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CC(N)=O)cc34)cc2C)cn1
• InChI: InChI=1S/C29H29N5O4.C24H19N5O2.C5H8O3/c1-19-14-23(8-10-27(19)38-24-9-7-20(2)31-17-24)34-29-25-15-22(6-5-11-30-21(3)35)28(37-13-12-36-4)16-26(25)32-18-33-29;1-15-11-18(6-9-22(15)31-19-7-3-16(2)26-13-19)29-24-20-12-17(5-10-23(25)30)4-8-21(20)27-14-28-24;1-8-5(2-3-5)4(6)7/h7-10,14-18H,11-13H2,1-4H3,(H,30,35)(H,32,33,34);3-4,6-9,11-14H,1-2H3,(H2,25,30)(H,27,28,29);2-3H2,1H3,(H,6,7)
• InChIKey: DJWPYZKNKHTQAN-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 257.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.15
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide?

The IUPAC name of 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide (CID 87933467) is 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide.

What is the SMILES notation for 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide?

The canonical SMILES for 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide is COC1(C(=O)O)CC1.COCCOc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1C#CCNC(C)=O.Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CC(N)=O)cc34)cc2C)cn1.

What is the InChIKey of 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide?

The InChIKey is DJWPYZKNKHTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4.C24H19N5O2.C5H8O3/c1-19-14-23(8-10-27(19)38-24-9-7-20(2)31-17-24)34-29-25-15-22(6-5-11-30-21(3)35)28(37-13-12-36-4)16-26(25)32-18-33-29;1-15-11-18(6-9-22(15)31-19-7-3-16(2)26-13-19)29-24-20-12-17(5-10-23(25)30)4-8-21(20)27-14-28-24;1-8-5(2-3-5)4(6)7/h7-10,14-18H,11-13H2,1-4H3,(H,30,35)(H,32,33,34);3-4,6-9,11-14H,1-2H3,(H2,25,30)(H,27,28,29);2-3H2,1H3,(H,6,7).

What are the key properties of 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide?

1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide has a molecular weight of 1037.15 g/mol, XLogP of 8.95, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide is sourced from PubChem (CID 87933467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).