4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid

C63H60Cl2N12O11S2 — CID 158163910

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid (PubChem CID 158163910) has the molecular formula C63H60Cl2N12O11S2 and a molecular weight of 1296.29 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid
• PubChem CID: 158163910
• Molecular Formula: C63H60Cl2N12O11S2
• Molecular Weight: 1296.29 g/mol
• Exact Mass: 1294.33
• IUPAC Name: 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid
• SMILES: C.Cc1cc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)ccc1[N+](=O)[O-].Cc1cc(C(=O)O)ccc1[N+](=O)[O-].O=S(=O)(c1ccccc1)n1cc(-c2nc(NC3CCNCC3)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C31H27ClN6O5S.C23H22ClN5O2S.C8H7NO4.CH4/c1-20-17-21(11-12-27(20)38(40)41)30(39)36-15-13-22(14-16-36)34-31-33-18-26(32)29(35-31)25-19-37(28-10-6-5-9-24(25)28)44(42,43)23-7-3-2-4-8-23;24-20-14-26-23(27-16-10-12-25-13-11-16)28-22(20)19-15-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;1-5-4-6(8(10)11)2-3-7(5)9(12)13;/h2-12,17-19,22H,13-16H2,1H3,(H,33,34,35);1-9,14-16,25H,10-13H2,(H,26,27,28);2-4H,1H3,(H,10,11);1H4
• InChIKey: FWPMIPHAIZIDRX-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 309.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.29
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid?

The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid (CID 158163910) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid.

What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid?

The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid is C.Cc1cc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)ccc1[N+](=O)[O-].Cc1cc(C(=O)O)ccc1[N+](=O)[O-].O=S(=O)(c1ccccc1)n1cc(-c2nc(NC3CCNCC3)ncc2Cl)c2ccccc21.

What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid?

The InChIKey is FWPMIPHAIZIDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O5S.C23H22ClN5O2S.C8H7NO4.CH4/c1-20-17-21(11-12-27(20)38(40)41)30(39)36-15-13-22(14-16-36)34-31-33-18-26(32)29(35-31)25-19-37(28-10-6-5-9-24(25)28)44(42,43)23-7-3-2-4-8-23;24-20-14-26-23(27-16-10-12-25-13-11-16)28-22(20)19-15-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;1-5-4-6(8(10)11)2-3-7(5)9(12)13;/h2-12,17-19,22H,13-16H2,1H3,(H,33,34,35);1-9,14-16,25H,10-13H2,(H,26,27,28);2-4H,1H3,(H,10,11);1H4.

What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid?

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid has a molecular weight of 1296.29 g/mol, XLogP of 12.31, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;methane;3-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 158163910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).