1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one

C25H28ClFN6O — CID 135255749

About 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 135255749) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 135255749
• Molecular Formula: C25H28ClFN6O
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.20
• IUPAC Name: 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(F)cccc45)n3)C2)CC1
• InChI: InChI=1S/C25H28ClFN6O/c1-2-22(34)33-11-9-32(10-12-33)17-6-3-5-16(13-17)30-25-29-15-20(26)23(31-25)19-14-28-24-18(19)7-4-8-21(24)27/h2,4,7-8,14-17,28H,1,3,5-6,9-13H2,(H,29,30,31)/t16-,17+/m1/s1
• InChIKey: LSASOTPOMCHDDR-SJORKVTESA-N
• XLogP: 4.47
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one (CID 135255749) is 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5c(F)cccc45)n3)C2)CC1.

What is the InChIKey of 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LSASOTPOMCHDDR-SJORKVTESA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-2-22(34)33-11-9-32(10-12-33)17-6-3-5-16(13-17)30-25-29-15-20(26)23(31-25)19-14-28-24-18(19)7-4-8-21(24)27/h2,4,7-8,14-17,28H,1,3,5-6,9-13H2,(H,29,30,31)/t16-,17+/m1/s1.

What are the key properties of 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 482.99 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135255749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).