2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C30H38IN7O4S — CID 70797496

About 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 70797496) has the molecular formula C30H38IN7O4S and a molecular weight of 719.65 g/mol. Its IUPAC name is 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 70797496
• Molecular Formula: C30H38IN7O4S
• Molecular Weight: 719.65 g/mol
• Exact Mass: 719.18
• IUPAC Name: 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2OCC2CC2)ncc1I
• InChI: InChI=1S/C30H38IN7O4S/c1-32-43(39,40)28-5-3-2-4-26(28)34-29-24(31)19-33-30(36-29)35-25-9-8-23(18-27(25)42-20-21-6-7-21)37-12-10-22(11-13-37)38-14-16-41-17-15-38/h2-5,8-9,18-19,21-22,32H,6-7,10-17,20H2,1H3,(H2,33,34,35,36)
• InChIKey: FJTGQWBMUCYAOZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 70797496) is 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2OCC2CC2)ncc1I.

What is the InChIKey of 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is FJTGQWBMUCYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38IN7O4S/c1-32-43(39,40)28-5-3-2-4-26(28)34-29-24(31)19-33-30(36-29)35-25-9-8-23(18-27(25)42-20-21-6-7-21)37-12-10-22(11-13-37)38-14-16-41-17-15-38/h2-5,8-9,18-19,21-22,32H,6-7,10-17,20H2,1H3,(H2,33,34,35,36).

What are the key properties of 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 719.65 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70797496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).