1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea

C26H28ClN7O4S2 — CID 20799929

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 20799929) has the molecular formula C26H28ClN7O4S2 and a molecular weight of 602.14 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
• PubChem CID: 20799929
• Molecular Formula: C26H28ClN7O4S2
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.13
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2cnc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H28ClN7O4S2/c27-22-8-10-24(39-22)40(37,38)32-26(36)31-19-6-9-23(29-16-19)34-17-30-21-15-18(5-7-20(21)25(34)35)28-11-4-14-33-12-2-1-3-13-33/h5-10,15-17,28H,1-4,11-14H2,(H2,31,32,36)
• InChIKey: PYBKFRLWDAYQEA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea (CID 20799929) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2cnc3cc(NCCCN4CCCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?

The InChIKey is PYBKFRLWDAYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O4S2/c27-22-8-10-24(39-22)40(37,38)32-26(36)31-19-6-9-23(29-16-19)34-17-30-21-15-18(5-7-20(21)25(34)35)28-11-4-14-33-12-2-1-3-13-33/h5-10,15-17,28H,1-4,11-14H2,(H2,31,32,36).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 602.14 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).