2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C20H27ClN6O3S — CID 170954405

About 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170954405) has the molecular formula C20H27ClN6O3S and a molecular weight of 467.00 g/mol. Its IUPAC name is 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170954405
• Molecular Formula: C20H27ClN6O3S
• Molecular Weight: 467.00 g/mol
• Exact Mass: 466.16
• IUPAC Name: 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C/N=C/C(=C\N)S(=O)(=O)C1CCC(Nc2ncc3cc(Cl)c(=O)n(C(C)C)c3n2)CC1
• InChI: InChI=1S/C20H27ClN6O3S/c1-12(2)27-18-13(8-17(21)19(27)28)10-24-20(26-18)25-14-4-6-15(7-5-14)31(29,30)16(9-22)11-23-3/h8-12,14-15H,4-7,22H2,1-3H3,(H,24,25,26)/b16-9+,23-11+
• InChIKey: AORFDLKLXIQCGC-CSPWUFIUSA-N
• XLogP: 2.66
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.00
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 170954405) is 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is C/N=C/C(=C\N)S(=O)(=O)C1CCC(Nc2ncc3cc(Cl)c(=O)n(C(C)C)c3n2)CC1.

What is the InChIKey of 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AORFDLKLXIQCGC-CSPWUFIUSA-N. The full InChI is InChI=1S/C20H27ClN6O3S/c1-12(2)27-18-13(8-17(21)19(27)28)10-24-20(26-18)25-14-4-6-15(7-5-14)31(29,30)16(9-22)11-23-3/h8-12,14-15H,4-7,22H2,1-3H3,(H,24,25,26)/b16-9+,23-11+.

What are the key properties of 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 467.00 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170954405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).