1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one

C28H35ClN6O — CID 135255519

About 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one

1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one (PubChem CID 135255519) has the molecular formula C28H35ClN6O and a molecular weight of 507.08 g/mol. Its IUPAC name is 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one
• PubChem CID: 135255519
• Molecular Formula: C28H35ClN6O
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.26
• IUPAC Name: 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one
• SMILES: C=CCC(=O)N1CCC(CNC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
• InChI: InChI=1S/C28H35ClN6O/c1-2-6-26(36)35-13-11-19(12-14-35)16-30-20-7-5-8-21(15-20)33-28-32-18-24(29)27(34-28)23-17-31-25-10-4-3-9-22(23)25/h2-4,9-10,17-21,30-31H,1,5-8,11-16H2,(H,32,33,34)
• InChIKey: ABJUTLDDUJHRNY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one?

The IUPAC name of 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one (CID 135255519) is 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one.

What is the SMILES notation for 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one?

The canonical SMILES for 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC(CNC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.

What is the InChIKey of 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one?

The InChIKey is ABJUTLDDUJHRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O/c1-2-6-26(36)35-13-11-19(12-14-35)16-30-20-7-5-8-21(15-20)33-28-32-18-24(29)27(34-28)23-17-31-25-10-4-3-9-22(23)25/h2-4,9-10,17-21,30-31H,1,5-8,11-16H2,(H,32,33,34).

What are the key properties of 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one?

1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one has a molecular weight of 507.08 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 135255519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).