7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C40H45FN10O4 — CID 178005877

About 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 178005877) has the molecular formula C40H45FN10O4 and a molecular weight of 748.86 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 178005877
• Molecular Formula: C40H45FN10O4
• Molecular Weight: 748.86 g/mol
• Exact Mass: 748.36
• IUPAC Name: 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CC4)CN(c4ccc6c(c4F)C(=O)N([C@@H]4CCC(=O)NC4=O)C6)C5)cn3)nc2n1CC1CCCC1
• InChI: InChI=1S/C40H45FN10O4/c1-47(2)37(54)30-17-26-18-43-39(46-35(26)50(30)20-24-5-3-4-6-24)44-31-11-8-27(19-42-31)48-15-13-40(14-16-48)22-49(23-40)28-9-7-25-21-51(38(55)33(25)34(28)41)29-10-12-32(52)45-36(29)53/h7-9,11,17-19,24,29H,3-6,10,12-16,20-23H2,1-2H3,(H,45,52,53)(H,42,43,44,46)/t29-/m1/s1
• InChIKey: LKESPKZHNAHPKR-GDLZYMKVSA-N
• XLogP: 4.47
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 178005877) is 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC5(CC4)CN(c4ccc6c(c4F)C(=O)N([C@@H]4CCC(=O)NC4=O)C6)C5)cn3)nc2n1CC1CCCC1.

What is the InChIKey of 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is LKESPKZHNAHPKR-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H45FN10O4/c1-47(2)37(54)30-17-26-18-43-39(46-35(26)50(30)20-24-5-3-4-6-24)44-31-11-8-27(19-42-31)48-15-13-40(14-16-48)22-49(23-40)28-9-7-25-21-51(38(55)33(25)34(28)41)29-10-12-32(52)45-36(29)53/h7-9,11,17-19,24,29H,3-6,10,12-16,20-23H2,1-2H3,(H,45,52,53)(H,42,43,44,46)/t29-/m1/s1.

What are the key properties of 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 748.86 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopentylmethyl)-2-[[5-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-4-fluoro-3-oxo-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 178005877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).