tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)

C54H60Cl3N11O6S2 — CID 161226328

About tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)

tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide) (PubChem CID 161226328) has the molecular formula C54H60Cl3N11O6S2 and a molecular weight of 1129.64 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)
• PubChem CID: 161226328
• Molecular Formula: C54H60Cl3N11O6S2
• Molecular Weight: 1129.64 g/mol
• Exact Mass: 1127.32
• IUPAC Name: tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)
• SMILES: CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.C[C@@H]1C[C@H](N)CN(C)C1.Clc1ncc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1.O=S=O.O=S=O
• InChI: InChI=1S/C29H33ClN6O2.C18H11Cl2N3.C7H16N2.2O2S/c1-29(2,3)38-28(37)33-20-14-19(16-35(4)17-20)32-27-31-15-24(30)26(34-27)23-18-36(21-10-6-5-7-11-21)25-13-9-8-12-22(23)25;19-15-10-21-18(20)22-17(15)14-11-23(12-6-2-1-3-7-12)16-9-5-4-8-13(14)16;1-6-3-7(8)5-9(2)4-6;2*1-3-2/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,33,37)(H,31,32,34);1-11H;6-7H,3-5,8H2,1-2H3;;/t19-,20+;;6-,7+;;/m1.1../s1
• InChIKey: UYECZCSQFOMOJC-NJVLRQLLSA-N
• XLogP: 10.09
• TPSA: 212.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.64
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)?

The IUPAC name of tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide) (CID 161226328) is tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide).

What is the SMILES notation for tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)?

The canonical SMILES for tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide) is CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.C[C@@H]1C[C@H](N)CN(C)C1.Clc1ncc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1.O=S=O.O=S=O.

What is the InChIKey of tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)?

The InChIKey is UYECZCSQFOMOJC-NJVLRQLLSA-N. The full InChI is InChI=1S/C29H33ClN6O2.C18H11Cl2N3.C7H16N2.2O2S/c1-29(2,3)38-28(37)33-20-14-19(16-35(4)17-20)32-27-31-15-24(30)26(34-27)23-18-36(21-10-6-5-7-11-21)25-13-9-8-12-22(23)25;19-15-10-21-18(20)22-17(15)14-11-23(12-6-2-1-3-7-12)16-9-5-4-8-13(14)16;1-6-3-7(8)5-9(2)4-6;2*1-3-2/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,33,37)(H,31,32,34);1-11H;6-7H,3-5,8H2,1-2H3;;/t19-,20+;;6-,7+;;/m1.1../s1.

What are the key properties of tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)?

tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide) has a molecular weight of 1129.64 g/mol, XLogP of 10.09, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide) is sourced from PubChem (CID 161226328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).