N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide

C47H52N12O4 — CID 168770957

About N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide

N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 168770957) has the molecular formula C47H52N12O4 and a molecular weight of 849.01 g/mol. Its IUPAC name is N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 168770957
• Molecular Formula: C47H52N12O4
• Molecular Weight: 849.01 g/mol
• Exact Mass: 848.42
• IUPAC Name: N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C2(C)CC2)n1
• InChI: InChI=1S/C47H52N12O4/c1-29-24-32(4-10-36(29)30(2)51-44(61)43-54-45(63-55-43)47(3)15-16-47)41-37-25-38(52-42(37)50-28-49-41)33-5-11-39(48-26-33)58-22-20-56(21-23-58)27-31-12-17-57(18-13-31)34-6-8-35(9-7-34)59-19-14-40(60)53-46(59)62/h4-11,24-26,28,30-31H,12-23,27H2,1-3H3,(H,51,61)(H,49,50,52)(H,53,60,62)/t30-/m1/s1
• InChIKey: XEZNLSBIEUMALD-SSEXGKCCSA-N
• XLogP: 6.41
• TPSA: 181.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.01
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide (CID 168770957) is N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C2(C)CC2)n1.

What is the InChIKey of N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is XEZNLSBIEUMALD-SSEXGKCCSA-N. The full InChI is InChI=1S/C47H52N12O4/c1-29-24-32(4-10-36(29)30(2)51-44(61)43-54-45(63-55-43)47(3)15-16-47)41-37-25-38(52-42(37)50-28-49-41)33-5-11-39(48-26-33)58-22-20-56(21-23-58)27-31-12-17-57(18-13-31)34-6-8-35(9-7-34)59-19-14-40(60)53-46(59)62/h4-11,24-26,28,30-31H,12-23,27H2,1-3H3,(H,51,61)(H,49,50,52)(H,53,60,62)/t30-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?

N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 849.01 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 168770957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).