1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea

C25H27N7O4S2 — CID 68845531

About 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea

1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (PubChem CID 68845531) has the molecular formula C25H27N7O4S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
• PubChem CID: 68845531
• Molecular Formula: C25H27N7O4S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.16
• IUPAC Name: 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
• SMILES: Cc1csc(S(=O)(=O)C2CC2c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCC#N)cc3)n2)n1
• InChI: InChI=1S/C25H27N7O4S2/c1-16-15-37-25(28-16)38(34,35)21-13-19(21)20-14-22(32-9-11-36-12-10-32)31-23(30-20)17-3-5-18(6-4-17)29-24(33)27-8-2-7-26/h3-6,14-15,19,21H,2,8-13H2,1H3,(H2,27,29,33)
• InChIKey: QEJXADOPOZJFST-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (CID 68845531) is 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is Cc1csc(S(=O)(=O)C2CC2c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCC#N)cc3)n2)n1.

What is the InChIKey of 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?

The InChIKey is QEJXADOPOZJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S2/c1-16-15-37-25(28-16)38(34,35)21-13-19(21)20-14-22(32-9-11-36-12-10-32)31-23(30-20)17-3-5-18(6-4-17)29-24(33)27-8-2-7-26/h3-6,14-15,19,21H,2,8-13H2,1H3,(H2,27,29,33).

What are the key properties of 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?

1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea has a molecular weight of 553.67 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyanoethyl)-3-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68845531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).