3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C45H50ClFN8O5S — CID 170953122

About 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 170953122) has the molecular formula C45H50ClFN8O5S and a molecular weight of 869.46 g/mol. Its IUPAC name is 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170953122
• Molecular Formula: C45H50ClFN8O5S
• Molecular Weight: 869.46 g/mol
• Exact Mass: 868.33
• IUPAC Name: 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1cc(SC2CC3(CCN(CC4CCN(c5ccc6c(oc(=O)n6C6CCC(=O)NC6=O)c5F)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C45H50ClFN8O5S/c1-26-20-30(6-7-33(26)49-43-48-24-28-21-32(46)42(58)54(40(28)51-43)29-4-2-3-5-29)61-31-22-45(23-31)14-18-52(19-15-45)25-27-12-16-53(17-13-27)34-8-9-35-39(38(34)47)60-44(59)55(35)36-10-11-37(56)50-41(36)57/h6-9,20-21,24,27,29,31,36H,2-5,10-19,22-23,25H2,1H3,(H,48,49,51)(H,50,56,57)
• InChIKey: KOYMBDBNVCZNOD-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.46
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 170953122) is 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is Cc1cc(SC2CC3(CCN(CC4CCN(c5ccc6c(oc(=O)n6C6CCC(=O)NC6=O)c5F)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is KOYMBDBNVCZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClFN8O5S/c1-26-20-30(6-7-33(26)49-43-48-24-28-21-32(46)42(58)54(40(28)51-43)29-4-2-3-5-29)61-31-22-45(23-31)14-18-52(19-15-45)25-27-12-16-53(17-13-27)34-8-9-35-39(38(34)47)60-44(59)55(35)36-10-11-37(56)50-41(36)57/h6-9,20-21,24,27,29,31,36H,2-5,10-19,22-23,25H2,1H3,(H,48,49,51)(H,50,56,57).

What are the key properties of 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 869.46 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170953122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).