[4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

C30H24ClFN6O3S — CID 144832912

About [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

[4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (PubChem CID 144832912) has the molecular formula C30H24ClFN6O3S and a molecular weight of 603.08 g/mol. Its IUPAC name is [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
• PubChem CID: 144832912
• Molecular Formula: C30H24ClFN6O3S
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.13
• IUPAC Name: [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1F)N1CCC(Nc2ncc(Cl)c(-c3cn(Sc4ccccc4)c4ccccc34)n2)CC1
• InChI: InChI=1S/C30H24ClFN6O3S/c31-25-17-33-30(34-19-12-14-36(15-13-19)29(39)23-11-10-20(38(40)41)16-26(23)32)35-28(25)24-18-37(27-9-5-4-8-22(24)27)42-21-6-2-1-3-7-21/h1-11,16-19H,12-15H2,(H,33,34,35)
• InChIKey: KCZWNYZLCXENSC-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

The IUPAC name of [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (CID 144832912) is [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

What is the SMILES notation for [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

The canonical SMILES for [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1F)N1CCC(Nc2ncc(Cl)c(-c3cn(Sc4ccccc4)c4ccccc34)n2)CC1.

What is the InChIKey of [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

The InChIKey is KCZWNYZLCXENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN6O3S/c31-25-17-33-30(34-19-12-14-36(15-13-19)29(39)23-11-10-20(38(40)41)16-26(23)32)35-28(25)24-18-37(27-9-5-4-8-22(24)27)42-21-6-2-1-3-7-21/h1-11,16-19H,12-15H2,(H,33,34,35).

What are the key properties of [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?

[4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone has a molecular weight of 603.08 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 144832912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).