tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate

C27H30N8O2S — CID 175936915

About tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate (PubChem CID 175936915) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 175936915
• Molecular Formula: C27H30N8O2S
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.22
• IUPAC Name: tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate
• SMILES: CNc1cc(-n2ccc3c(C#N)ccnc32)ncc1-c1nnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1
• InChI: InChI=1S/C27H30N8O2S/c1-27(2,3)37-26(36)32-18-7-5-16(6-8-18)24-33-34-25(38-24)20-15-31-22(13-21(20)29-4)35-12-10-19-17(14-28)9-11-30-23(19)35/h9-13,15-16,18H,5-8H2,1-4H3,(H,29,31)(H,32,36)
• InChIKey: FBWLTRBSXAUROP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate (CID 175936915) is tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate is CNc1cc(-n2ccc3c(C#N)ccnc32)ncc1-c1nnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1.

What is the InChIKey of tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is FBWLTRBSXAUROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-27(2,3)37-26(36)32-18-7-5-16(6-8-18)24-33-34-25(38-24)20-15-31-22(13-21(20)29-4)35-12-10-19-17(14-28)9-11-30-23(19)35/h9-13,15-16,18H,5-8H2,1-4H3,(H,29,31)(H,32,36).

What are the key properties of tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 530.66 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[6-(4-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 175936915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).