2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C39H47FN12O4 — CID 178005394

About 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 178005394) has the molecular formula C39H47FN12O4 and a molecular weight of 766.88 g/mol. Its IUPAC name is 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 178005394
• Molecular Formula: C39H47FN12O4
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.38
• IUPAC Name: 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC(N5CCN(c6ccc(F)c(N)c6N(C)C(=O)C6CCC(=O)NC6=O)CC5)C4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C39H47FN12O4/c1-47(2)38(56)30-18-23-19-43-39(46-35(23)52(30)24-6-4-5-7-24)44-31-12-8-25(20-42-31)51-21-26(22-51)49-14-16-50(17-15-49)29-11-10-28(40)33(41)34(29)48(3)37(55)27-9-13-32(53)45-36(27)54/h8,10-12,18-20,24,26-27H,4-7,9,13-17,21-22,41H2,1-3H3,(H,45,53,54)(H,42,43,44,46)
• InChIKey: HGKVQJOHQIISGU-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 178.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 178005394) is 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC(N5CCN(c6ccc(F)c(N)c6N(C)C(=O)C6CCC(=O)NC6=O)CC5)C4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is HGKVQJOHQIISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN12O4/c1-47(2)38(56)30-18-23-19-43-39(46-35(23)52(30)24-6-4-5-7-24)44-31-12-8-25(20-42-31)51-21-26(22-51)49-14-16-50(17-15-49)29-11-10-28(40)33(41)34(29)48(3)37(55)27-9-13-32(53)45-36(27)54/h8,10-12,18-20,24,26-27H,4-7,9,13-17,21-22,41H2,1-3H3,(H,45,53,54)(H,42,43,44,46).

What are the key properties of 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 766.88 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-[3-amino-2-[(2,6-dioxopiperidine-3-carbonyl)-methylamino]-4-fluorophenyl]piperazin-1-yl]azetidin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 178005394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).