3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C46H54N12O5 — CID 166821204

About 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166821204) has the molecular formula C46H54N12O5 and a molecular weight of 855.02 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166821204
• Molecular Formula: C46H54N12O5
• Molecular Weight: 855.02 g/mol
• Exact Mass: 854.43
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COCc1cc(-c2ncnc3[nH]c(-c4ccc(NCCNCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C46H54N12O5/c1-28(52-42(60)43-55-44(56-63-43)46(2,3)4)35-12-6-30(22-31(35)26-62-5)40-36-23-38(53-41(36)51-27-50-40)37-13-7-32(25-49-37)48-18-17-47-24-29-14-19-57(20-15-29)33-8-10-34(11-9-33)58-21-16-39(59)54-45(58)61/h6-13,22-23,25,27-29,47-48H,14-21,24,26H2,1-5H3,(H,52,60)(H,50,51,53)(H,54,59,61)/t28-/m1/s1
• InChIKey: AHGLJJODXDPZQF-MUUNZHRXSA-N
• XLogP: 6.37
• TPSA: 208.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.02
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166821204) is 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is COCc1cc(-c2ncnc3[nH]c(-c4ccc(NCCNCC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is AHGLJJODXDPZQF-MUUNZHRXSA-N. The full InChI is InChI=1S/C46H54N12O5/c1-28(52-42(60)43-55-44(56-63-43)46(2,3)4)35-12-6-30(22-31(35)26-62-5)40-36-23-38(53-41(36)51-27-50-40)37-13-7-32(25-49-37)48-18-17-47-24-29-14-19-57(20-15-29)33-8-10-34(11-9-33)58-21-16-39(59)54-45(58)61/h6-13,22-23,25,27-29,47-48H,14-21,24,26H2,1-5H3,(H,52,60)(H,50,51,53)(H,54,59,61)/t28-/m1/s1.

What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 855.02 g/mol, XLogP of 6.37, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(methoxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166821204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).