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

C28H34ClN5O — CID 158181620

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

1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158181620) has the molecular formula C28H34ClN5O and a molecular weight of 492.07 g/mol. Its IUPAC name is 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158181620
• Molecular Formula: C28H34ClN5O
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.25
• IUPAC Name: 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(CCC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)C1
• InChI: InChI=1S/C28H34ClN5O/c1-2-26(35)34-15-5-6-20(18-34)10-9-19-11-13-21(14-12-19)32-28-31-17-24(29)27(33-28)23-16-30-25-8-4-3-7-22(23)25/h2-4,7-8,16-17,19-21,30H,1,5-6,9-15,18H2,(H,31,32,33)
• InChIKey: ULKDSMCRYFSGCM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 158181620) is 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(CCC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)C1.

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

The InChIKey is ULKDSMCRYFSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O/c1-2-26(35)34-15-5-6-20(18-34)10-9-19-11-13-21(14-12-19)32-28-31-17-24(29)27(33-28)23-16-30-25-8-4-3-7-22(23)25/h2-4,7-8,16-17,19-21,30H,1,5-6,9-15,18H2,(H,31,32,33).

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

1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 492.07 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158181620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).