tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide

C60H70N14O8S — CID 163561932

About tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide

tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (PubChem CID 163561932) has the molecular formula C60H70N14O8S and a molecular weight of 1147.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
• PubChem CID: 163561932
• Molecular Formula: C60H70N14O8S
• Molecular Weight: 1147.38 g/mol
• Exact Mass: 1146.52
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
• SMILES: Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O
• InChI: InChI=1S/C33H37N7O3.C27H33N7O3.O2S/c1-20-17-34-31(35-23-11-10-16-39(18-23)32(41)42-33(4,5)6)37-29(20)26-19-40(24-12-8-7-9-13-24)30-25(26)14-15-27(36-30)28-21(2)38-43-22(28)3;1-15-12-29-25(30-18-8-7-11-34(14-18)26(35)36-27(4,5)6)32-23(15)20-13-28-24-19(20)9-10-21(31-24)22-16(2)33-37-17(22)3;1-3-2/h7-9,12-15,17,19,23H,10-11,16,18H2,1-6H3,(H,34,35,37);9-10,12-13,18H,7-8,11,14H2,1-6H3,(H,28,31)(H,29,30,32);/t23-;18-;/m00./s1
• InChIKey: FRXZSSHWDPLMMX-QZUMICGLSA-N
• XLogP: 11.62
• TPSA: 267.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.38
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (CID 163561932) is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The canonical SMILES for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.

What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

The InChIKey is FRXZSSHWDPLMMX-QZUMICGLSA-N. The full InChI is InChI=1S/C33H37N7O3.C27H33N7O3.O2S/c1-20-17-34-31(35-23-11-10-16-39(18-23)32(41)42-33(4,5)6)37-29(20)26-19-40(24-12-8-7-9-13-24)30-25(26)14-15-27(36-30)28-21(2)38-43-22(28)3;1-15-12-29-25(30-18-8-7-11-34(14-18)26(35)36-27(4,5)6)32-23(15)20-13-28-24-19(20)9-10-21(31-24)22-16(2)33-37-17(22)3;1-3-2/h7-9,12-15,17,19,23H,10-11,16,18H2,1-6H3,(H,34,35,37);9-10,12-13,18H,7-8,11,14H2,1-6H3,(H,28,31)(H,29,30,32);/t23-;18-;/m00./s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?

tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide has a molecular weight of 1147.38 g/mol, XLogP of 11.62, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 163561932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).