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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine

C50H59N13O4 — CID 163578533

About 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine

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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine (PubChem CID 163578533) has the molecular formula C50H59N13O4 and a molecular weight of 906.11 g/mol. Its IUPAC name is 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine
• PubChem CID: 163578533
• Molecular Formula: C50H59N13O4
• Molecular Weight: 906.11 g/mol
• Exact Mass: 905.48
• IUPAC Name: 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine
• SMILES: Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12
• InChI: InChI=1S/C27H33N7O3.C23H26N6O/c1-15-12-29-25(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;1-13-11-25-23(26-16-7-5-4-6-8-16)28-21(13)18-12-24-22-17(18)9-10-19(27-22)20-14(2)29-30-15(20)3/h9-10,12-13,18H,7-8,11,14H2,1-6H3,(H,28,31)(H,29,30,32);9-12,16H,4-8H2,1-3H3,(H,24,27)(H,25,26,28)/t18-;/m0./s1
• InChIKey: GFPCKNNONAWHHP-FERBBOLQSA-N
• XLogP: 10.76
• TPSA: 214.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.11
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine?

The IUPAC name of 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine (CID 163578533) is 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine.

What is the SMILES notation for 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine?

The canonical SMILES for 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine is Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.

What is the InChIKey of 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine?

The InChIKey is GFPCKNNONAWHHP-FERBBOLQSA-N. The full InChI is InChI=1S/C27H33N7O3.C23H26N6O/c1-15-12-29-25(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;1-13-11-25-23(26-16-7-5-4-6-8-16)28-21(13)18-12-24-22-17(18)9-10-19(27-22)20-14(2)29-30-15(20)3/h9-10,12-13,18H,7-8,11,14H2,1-6H3,(H,28,31)(H,29,30,32);9-12,16H,4-8H2,1-3H3,(H,24,27)(H,25,26,28)/t18-;/m0./s1.

What are the key properties of 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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine?

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;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine has a molecular weight of 906.11 g/mol, XLogP of 10.76, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 163578533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).