tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate

C26H31ClN6O4S — CID 167376004

About tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate

tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 167376004) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
• PubChem CID: 167376004
• Molecular Formula: C26H31ClN6O4S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.18
• IUPAC Name: tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC(C)(C)C4)ncc3Cl)c[nH]c2c1S(C)(=O)=O
• InChI: InChI=1S/C26H31ClN6O4S/c1-25(2,3)37-24(34)33-13-15(10-26(4,5)14-33)31-23-30-12-18(27)20(32-23)17-11-29-21-16(17)8-9-19(28-6)22(21)38(7,35)36/h8-9,11-12,15,29H,10,13-14H2,1-5,7H3,(H,30,31,32)/t15-/m0/s1
• InChIKey: NIWUYNQQPCFCMY-HNNXBMFYSA-N
• XLogP: 5.68
• TPSA: 121.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate (CID 167376004) is tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate is [C-]#[N+]c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC(C)(C)C4)ncc3Cl)c[nH]c2c1S(C)(=O)=O.

What is the InChIKey of tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?

The InChIKey is NIWUYNQQPCFCMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-25(2,3)37-24(34)33-13-15(10-26(4,5)14-33)31-23-30-12-18(27)20(32-23)17-11-29-21-16(17)8-9-19(28-6)22(21)38(7,35)36/h8-9,11-12,15,29H,10,13-14H2,1-5,7H3,(H,30,31,32)/t15-/m0/s1.

What are the key properties of tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?

tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 559.09 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[[5-chloro-4-(6-isocyano-7-methylsulfonyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 167376004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).