1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate

C93H73Cl4N19O8 — CID 158444190

About 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate

1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate (PubChem CID 158444190) has the molecular formula C93H73Cl4N19O8 and a molecular weight of 1726.54 g/mol. Its IUPAC name is 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate
• PubChem CID: 158444190
• Molecular Formula: C93H73Cl4N19O8
• Molecular Weight: 1726.54 g/mol
• Exact Mass: 1723.46
• IUPAC Name: 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(-c2ccc3nccc(Nc4cccc(Cl)c4)c3c2)c1.O=C(NCCN1CCCCC1)NNC(=O)c1cncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1.O=C(O)c1cncc(-c2ccc3nccc(Nc4cccc(Cl)c4)c3c2)c1.O=c1[nH]nc(-c2cncc(-c3ccc4nccc(Nc5cccc(Cl)c5)c4c3)c2)o1
• InChI: InChI=1S/C28H29ClN8O2.C22H14ClN5O2.C22H16ClN3O2.C21H14ClN3O2/c29-22-5-4-6-23(15-22)34-26-24-14-19(7-8-25(24)32-18-33-26)20-13-21(17-30-16-20)27(38)35-36-28(39)31-9-12-37-10-2-1-3-11-37;23-16-2-1-3-17(10-16)26-20-6-7-25-19-5-4-13(9-18(19)20)14-8-15(12-24-11-14)21-27-28-22(29)30-21;1-28-22(27)16-9-15(12-24-13-16)14-5-6-20-19(10-14)21(7-8-25-20)26-18-4-2-3-17(23)11-18;22-16-2-1-3-17(10-16)25-20-6-7-24-19-5-4-13(9-18(19)20)14-8-15(21(26)27)12-23-11-14/h4-8,13-18H,1-3,9-12H2,(H,35,38)(H2,31,36,39)(H,32,33,34);1-12H,(H,25,26)(H,28,29);2-13H,1H3,(H,25,26);1-12H,(H,24,25)(H,26,27)
• InChIKey: HDELUQWOWIIBCN-UHFFFAOYSA-N
• XLogP: 20.43
• TPSA: 360.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.54
LogP ≤ 5	20.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate?

The IUPAC name of 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate (CID 158444190) is 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate.

What is the SMILES notation for 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate?

The canonical SMILES for 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc3nccc(Nc4cccc(Cl)c4)c3c2)c1.O=C(NCCN1CCCCC1)NNC(=O)c1cncc(-c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1.O=C(O)c1cncc(-c2ccc3nccc(Nc4cccc(Cl)c4)c3c2)c1.O=c1[nH]nc(-c2cncc(-c3ccc4nccc(Nc5cccc(Cl)c5)c4c3)c2)o1.

What is the InChIKey of 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate?

The InChIKey is HDELUQWOWIIBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O2.C22H14ClN5O2.C22H16ClN3O2.C21H14ClN3O2/c29-22-5-4-6-23(15-22)34-26-24-14-19(7-8-25(24)32-18-33-26)20-13-21(17-30-16-20)27(38)35-36-28(39)31-9-12-37-10-2-1-3-11-37;23-16-2-1-3-17(10-16)26-20-6-7-25-19-5-4-13(9-18(19)20)14-8-15(12-24-11-14)21-27-28-22(29)30-21;1-28-22(27)16-9-15(12-24-13-16)14-5-6-20-19(10-14)21(7-8-25-20)26-18-4-2-3-17(23)11-18;22-16-2-1-3-17(10-16)25-20-6-7-24-19-5-4-13(9-18(19)20)14-8-15(21(26)27)12-23-11-14/h4-8,13-18H,1-3,9-12H2,(H,35,38)(H2,31,36,39)(H,32,33,34);1-12H,(H,25,26)(H,28,29);2-13H,1H3,(H,25,26);1-12H,(H,24,25)(H,26,27).

What are the key properties of 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate?

1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate has a molecular weight of 1726.54 g/mol, XLogP of 20.43, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 158444190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).