2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide

C42H46N12O4S — CID 170163973

About 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide

2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (PubChem CID 170163973) has the molecular formula C42H46N12O4S and a molecular weight of 814.98 g/mol. Its IUPAC name is 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
• PubChem CID: 170163973
• Molecular Formula: C42H46N12O4S
• Molecular Weight: 814.98 g/mol
• Exact Mass: 814.35
• IUPAC Name: 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
• SMILES: CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)CN3CCN4c5c(cc(N6CCC(=O)NC6=O)cc5C(C)C)OC[C@H]4C3)CC2)s1
• InChI: InChI=1S/C42H46N12O4S/c1-24(2)31-15-29(53-11-9-36(55)48-42(53)57)16-34-38(31)52-13-12-51(21-30(52)23-58-34)22-37(56)47-28-6-4-26(5-7-28)40-49-50-41(59-40)32-20-45-35(17-33(32)44-3)54-10-8-27-14-25(18-43)19-46-39(27)54/h8,10,14-17,19-20,24,26,28,30H,4-7,9,11-13,21-23H2,1-3H3,(H,44,45)(H,47,56)(H,48,55,57)/t26?,28?,30-/m1/s1
• InChIKey: NAWVJNSFTAWMJU-IEZXHERLSA-N
• XLogP: 5.15
• TPSA: 186.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?

The IUPAC name of 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (CID 170163973) is 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

What is the SMILES notation for 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?

The canonical SMILES for 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)CN3CCN4c5c(cc(N6CCC(=O)NC6=O)cc5C(C)C)OC[C@H]4C3)CC2)s1.

What is the InChIKey of 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?

The InChIKey is NAWVJNSFTAWMJU-IEZXHERLSA-N. The full InChI is InChI=1S/C42H46N12O4S/c1-24(2)31-15-29(53-11-9-36(55)48-42(53)57)16-34-38(31)52-13-12-51(21-30(52)23-58-34)22-37(56)47-28-6-4-26(5-7-28)40-49-50-41(59-40)32-20-45-35(17-33(32)44-3)54-10-8-27-14-25(18-43)19-46-39(27)54/h8,10,14-17,19-20,24,26,28,30H,4-7,9,11-13,21-23H2,1-3H3,(H,44,45)(H,47,56)(H,48,55,57)/t26?,28?,30-/m1/s1.

What are the key properties of 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?

2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 814.98 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR)-8-(2,4-dioxo-1,3-diazinan-1-yl)-10-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 170163973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).