2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide

C30H32FN7O3S — CID 139519577

About 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide

2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide (PubChem CID 139519577) has the molecular formula C30H32FN7O3S and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide.

Molecular Properties

• Compound Name: 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide
• PubChem CID: 139519577
• Molecular Formula: C30H32FN7O3S
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.23
• IUPAC Name: 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide
• SMILES: CCOc1cnc(-c2ccc(NC(=O)C(F)(CC)c3ccnc(N(Cc4ccc(OC)cc4)SC4CC4)n3)nc2)cn1
• InChI: InChI=1S/C30H32FN7O3S/c1-4-30(31,28(39)37-26-13-8-21(16-34-26)24-17-35-27(18-33-24)41-5-2)25-14-15-32-29(36-25)38(42-23-11-12-23)19-20-6-9-22(40-3)10-7-20/h6-10,13-18,23H,4-5,11-12,19H2,1-3H3,(H,34,37,39)
• InChIKey: VNHNEAPTQCLAQD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 115.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide?

The IUPAC name of 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide (CID 139519577) is 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide.

What is the SMILES notation for 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide?

The canonical SMILES for 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide is CCOc1cnc(-c2ccc(NC(=O)C(F)(CC)c3ccnc(N(Cc4ccc(OC)cc4)SC4CC4)n3)nc2)cn1.

What is the InChIKey of 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide?

The InChIKey is VNHNEAPTQCLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3S/c1-4-30(31,28(39)37-26-13-8-21(16-34-26)24-17-35-27(18-33-24)41-5-2)25-14-15-32-29(36-25)38(42-23-11-12-23)19-20-6-9-22(40-3)10-7-20/h6-10,13-18,23H,4-5,11-12,19H2,1-3H3,(H,34,37,39).

What are the key properties of 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide?

2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide has a molecular weight of 589.70 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]-N-[5-(5-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide is sourced from PubChem (CID 139519577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).