2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide

C26H30N6O5S — CID 6616302

About 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide

2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide (PubChem CID 6616302) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
• PubChem CID: 6616302
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide
• SMILES: Cc1cc(N)nn1C(=O)CSc1nc2cc(C(=O)NCCCOC(C)C)ccc2c(=O)n1Cc1ccco1
• InChI: InChI=1S/C26H30N6O5S/c1-16(2)36-11-5-9-28-24(34)18-7-8-20-21(13-18)29-26(31(25(20)35)14-19-6-4-10-37-19)38-15-23(33)32-17(3)12-22(27)30-32/h4,6-8,10,12-13,16H,5,9,11,14-15H2,1-3H3,(H2,27,30)(H,28,34)
• InChIKey: SYFFBLDUHGXVKY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 147.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

The IUPAC name of 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide (CID 6616302) is 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide.

What is the SMILES notation for 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

The canonical SMILES for 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide is Cc1cc(N)nn1C(=O)CSc1nc2cc(C(=O)NCCCOC(C)C)ccc2c(=O)n1Cc1ccco1.

What is the InChIKey of 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

The InChIKey is SYFFBLDUHGXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-16(2)36-11-5-9-28-24(34)18-7-8-20-21(13-18)29-26(31(25(20)35)14-19-6-4-10-37-19)38-15-23(33)32-17(3)12-22(27)30-32/h4,6-8,10,12-13,16H,5,9,11,14-15H2,1-3H3,(H2,27,30)(H,28,34).

What are the key properties of 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide?

2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(3-propan-2-yloxypropyl)quinazoline-7-carboxamide is sourced from PubChem (CID 6616302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).