N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide

C₅₁H₄₅N₁₇O₄ — CID 167040161

About N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide

N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide (PubChem CID 167040161) has the molecular formula C₅₁H₄₅N₁₇O₄ and a molecular weight of 960.04 g/mol. Its IUPAC name is N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide
• PubChem CID: 167040161
• Molecular Formula: C₅₁H₄₅N₁₇O₄
• Molecular Weight: 960.04 g/mol
• Exact Mass: 959.38
• IUPAC Name: N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide
• SMILES: O=C(Cc1cc(-c2cccnc2)n[nH]1)Nc1ccc(-c2cc3c(N4CCOC(c5ccc(-c6cc(CC(=O)Nc7ccc(-c8nc9ncnc(N%10CCOCC%10)c9[nH]8)cc7)[nH]n6)cn5)C4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C51H45N17O4/c69-44(22-36-20-41(65-63-36)32-2-1-13-52-25-32)58-34-8-3-30(4-9-34)40-24-38-48(60-40)54-28-56-50(38)68-16-19-72-43(27-68)39-12-7-33(26-53-39)42-21-37(64-66-42)23-45(70)59-35-10-5-31(6-11-35)47-61-46-49(62-47)55-29-57-51(46)67-14-17-71-18-15-67/h1-13,20-21,24-26,28-29,43H,14-19,22-23,27H2,(H,58,69)(H,59,70)(H,63,65)(H,64,66)(H,54,56,60)(H,55,57,61,62)
• InChIKey: RQQKMNRURFPYSU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 262.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.04
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide?

The IUPAC name of N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide (CID 167040161) is N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide.

What is the SMILES notation for N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide?

The canonical SMILES for N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide is O=C(Cc1cc(-c2cccnc2)n[nH]1)Nc1ccc(-c2cc3c(N4CCOC(c5ccc(-c6cc(CC(=O)Nc7ccc(-c8nc9ncnc(N%10CCOCC%10)c9[nH]8)cc7)[nH]n6)cn5)C4)ncnc3[nH]2)cc1.

What is the InChIKey of N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide?

The InChIKey is RQQKMNRURFPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N17O4/c69-44(22-36-20-41(65-63-36)32-2-1-13-52-25-32)58-34-8-3-30(4-9-34)40-24-38-48(60-40)54-28-56-50(38)68-16-19-72-43(27-68)39-12-7-33(26-53-39)42-21-37(64-66-42)23-45(70)59-35-10-5-31(6-11-35)47-61-46-49(62-47)55-29-57-51(46)67-14-17-71-18-15-67/h1-13,20-21,24-26,28-29,43H,14-19,22-23,27H2,(H,58,69)(H,59,70)(H,63,65)(H,64,66)(H,54,56,60)(H,55,57,61,62).

What are the key properties of N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide?

N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide has a molecular weight of 960.04 g/mol, XLogP of 6.31, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 167040161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167040161 — identifiers, structure, computed properties (public domain)

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