methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid

C55H46N8O8 — CID 159236075

IUPACmethyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESC#CCOc1ccc2nc(C(=O)Nc3cncc(C(=O)O)c3)nc(-c3ccc(C(C)C)cc3)c2c1.C#CCOc1ccc2nc(C(=O)Nc3cncc(C(=O)OC)c3)nc(-c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C28H24N4O4.C27H22N4O4/c1-5-12-36-22-10-11-24-23(14-22)25(19-8-6-18(7-9-19)17(2)3)32-26(31-24)27(33)30-21-13-20(15-29-16-21)28(34)35-4;1-4-11-35-21-9-10-23-22(13-21)24(18-7-5-17(6-8-18)16(2)3)31-25(30-23)26(32)29-20-12-19(27(33)34)14-28-15-20/h1,6-11,13-17H,12H2,2-4H3,(H,30,33);1,5-10,12-16H,11H2,2-3H3,(H,29,32)(H,33,34)
InChIKeyKTMHSRITFQZFJW-UHFFFAOYSA-N
MW947.02 g/mol
LogP9.64
Rot. Bonds14

About methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid

methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 159236075) has the molecular formula C55H46N8O8 and a molecular weight of 947.02 g/mol. Its IUPAC name is methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID159236075
Molecular FormulaC55H46N8O8
Molecular Weight947.02 g/mol
Exact Mass946.34
IUPAC Namemethyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESC#CCOc1ccc2nc(C(=O)Nc3cncc(C(=O)O)c3)nc(-c3ccc(C(C)C)cc3)c2c1.C#CCOc1ccc2nc(C(=O)Nc3cncc(C(=O)OC)c3)nc(-c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C28H24N4O4.C27H22N4O4/c1-5-12-36-22-10-11-24-23(14-22)25(19-8-6-18(7-9-19)17(2)3)32-26(31-24)27(33)30-21-13-20(15-29-16-21)28(34)35-4;1-4-11-35-21-9-10-23-22(13-21)24(18-7-5-17(6-8-18)16(2)3)31-25(30-23)26(32)29-20-12-19(27(33)34)14-28-15-20/h1,6-11,13-17H,12H2,2-4H3,(H,30,33);1,5-10,12-16H,11H2,2-3H3,(H,29,32)(H,33,34)
InChIKeyKTMHSRITFQZFJW-UHFFFAOYSA-N
XLogP9.64
TPSA217.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.02
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 159236075) is methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid is C#CCOc1ccc2nc(C(=O)Nc3cncc(C(=O)O)c3)nc(-c3ccc(C(C)C)cc3)c2c1.C#CCOc1ccc2nc(C(=O)Nc3cncc(C(=O)OC)c3)nc(-c3ccc(C(C)C)cc3)c2c1.
What is the InChIKey of methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is KTMHSRITFQZFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4.C27H22N4O4/c1-5-12-36-22-10-11-24-23(14-22)25(19-8-6-18(7-9-19)17(2)3)32-26(31-24)27(33)30-21-13-20(15-29-16-21)28(34)35-4;1-4-11-35-21-9-10-23-22(13-21)24(18-7-5-17(6-8-18)16(2)3)31-25(30-23)26(32)29-20-12-19(27(33)34)14-28-15-20/h1,6-11,13-17H,12H2,2-4H3,(H,30,33);1,5-10,12-16H,11H2,2-3H3,(H,29,32)(H,33,34).
What are the key properties of methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid?
methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 947.02 g/mol, XLogP of 9.64, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylate;5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 159236075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).