1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone

C25H33ClN4O4S — CID 160963735

About 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone

1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone (PubChem CID 160963735) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone
• PubChem CID: 160963735
• Molecular Formula: C25H33ClN4O4S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone
• SMILES: CC(C)CN(c1ccc(C2(C(=O)CS(C)(=O)=O)CC2)nc1Nc1ccc(Cl)cn1)C1CCOCC1
• InChI: InChI=1S/C25H33ClN4O4S/c1-17(2)15-30(19-8-12-34-13-9-19)20-5-6-21(25(10-11-25)22(31)16-35(3,32)33)28-24(20)29-23-7-4-18(26)14-27-23/h4-7,14,17,19H,8-13,15-16H2,1-3H3,(H,27,28,29)
• InChIKey: SXILNODBORUNGP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone?

The IUPAC name of 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone (CID 160963735) is 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone is CC(C)CN(c1ccc(C2(C(=O)CS(C)(=O)=O)CC2)nc1Nc1ccc(Cl)cn1)C1CCOCC1.

What is the InChIKey of 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone?

The InChIKey is SXILNODBORUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4S/c1-17(2)15-30(19-8-12-34-13-9-19)20-5-6-21(25(10-11-25)22(31)16-35(3,32)33)28-24(20)29-23-7-4-18(26)14-27-23/h4-7,14,17,19H,8-13,15-16H2,1-3H3,(H,27,28,29).

What are the key properties of 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone?

1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone has a molecular weight of 521.08 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone is sourced from PubChem (CID 160963735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).