4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide

C56H64N12O4S — CID 163969304

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide (PubChem CID 163969304) has the molecular formula C56H64N12O4S and a molecular weight of 1001.27 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide
• PubChem CID: 163969304
• Molecular Formula: C56H64N12O4S
• Molecular Weight: 1001.27 g/mol
• Exact Mass: 1000.49
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide
• SMILES: Cc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1c[nH]c2cc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1cn(-c2ccccc2)c2cc(-c3c(C)noc3C)ccc12.O=S=O
• InChI: InChI=1S/C31H34N6O.C25H30N6O.O2S/c1-19-16-32-30(34-23-13-14-31(4,5)33-17-23)35-29(19)26-18-37(24-9-7-6-8-10-24)27-15-22(11-12-25(26)27)28-20(2)36-38-21(28)3;1-14-11-27-24(29-18-8-9-25(4,5)28-12-18)30-23(14)20-13-26-21-10-17(6-7-19(20)21)22-15(2)31-32-16(22)3;1-3-2/h6-12,15-16,18,23,33H,13-14,17H2,1-5H3,(H,32,34,35);6-7,10-11,13,18,26,28H,8-9,12H2,1-5H3,(H,27,29,30);/t23-;18-;/m00./s1
• InChIKey: SOPCRBPWMYJCMA-QZUMICGLSA-N
• XLogP: 11.09
• TPSA: 206.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.27
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide (CID 163969304) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide is Cc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1c[nH]c2cc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1cn(-c2ccccc2)c2cc(-c3c(C)noc3C)ccc12.O=S=O.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide?

The InChIKey is SOPCRBPWMYJCMA-QZUMICGLSA-N. The full InChI is InChI=1S/C31H34N6O.C25H30N6O.O2S/c1-19-16-32-30(34-23-13-14-31(4,5)33-17-23)35-29(19)26-18-37(24-9-7-6-8-10-24)27-15-22(11-12-25(26)27)28-20(2)36-38-21(28)3;1-14-11-27-24(29-18-8-9-25(4,5)28-12-18)30-23(14)20-13-26-21-10-17(6-7-19(20)21)22-15(2)31-32-16(22)3;1-3-2/h6-12,15-16,18,23,33H,13-14,17H2,1-5H3,(H,32,34,35);6-7,10-11,13,18,26,28H,8-9,12H2,1-5H3,(H,27,29,30);/t23-;18-;/m00./s1.

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide?

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide has a molecular weight of 1001.27 g/mol, XLogP of 11.09, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide is sourced from PubChem (CID 163969304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).