3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H48ClFN10O3 — CID 169103538

About 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169103538) has the molecular formula C41H48ClFN10O3 and a molecular weight of 783.35 g/mol. Its IUPAC name is 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169103538
• Molecular Formula: C41H48ClFN10O3
• Molecular Weight: 783.35 g/mol
• Exact Mass: 782.36
• IUPAC Name: 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(CN5CCC(CCN6CC[C@@H](Nc7ncc(Cl)c(-c8c[nH]c9ncccc89)n7)C6)CC5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H48ClFN10O3/c42-32-21-46-41(49-37(32)31-20-45-38-29(31)2-1-11-44-38)47-28-10-15-51(24-28)14-7-25-5-12-50(13-6-25)22-26-8-16-52(17-9-26)35-18-27-23-53(40(56)30(27)19-33(35)43)34-3-4-36(54)48-39(34)55/h1-2,11,18-21,25-26,28,34H,3-10,12-17,22-24H2,(H,44,45)(H,46,47,49)(H,48,54,55)/t28-,34?/m1/s1
• InChIKey: FEIFYIONFWVERQ-JSAORFSISA-N
• XLogP: 5.08
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.35
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169103538) is 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCC(CN5CCC(CCN6CC[C@@H](Nc7ncc(Cl)c(-c8c[nH]c9ncccc89)n7)C6)CC5)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FEIFYIONFWVERQ-JSAORFSISA-N. The full InChI is InChI=1S/C41H48ClFN10O3/c42-32-21-46-41(49-37(32)31-20-45-38-29(31)2-1-11-44-38)47-28-10-15-51(24-28)14-7-25-5-12-50(13-6-25)22-26-8-16-52(17-9-26)35-18-27-23-53(40(56)30(27)19-33(35)43)34-3-4-36(54)48-39(34)55/h1-2,11,18-21,25-26,28,34H,3-10,12-17,22-24H2,(H,44,45)(H,46,47,49)(H,48,54,55)/t28-,34?/m1/s1.

What are the key properties of 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 783.35 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[2-[(3R)-3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169103538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).