(6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione

C29H34FN7O2 — CID 167351301

About (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione

(6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione (PubChem CID 167351301) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione.

Molecular Properties

• Compound Name: (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
• PubChem CID: 167351301
• Molecular Formula: C29H34FN7O2
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.28
• IUPAC Name: (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
• SMILES: CC(C)N1CC2(CN(c3ccc(Nc4ncc5c(n4)N(C46CC(C4)C6)C(=O)[C@]4(CCNC4=O)C5)cc3F)C2)C1
• InChI: InChI=1S/C29H34FN7O2/c1-17(2)35-13-27(14-35)15-36(16-27)22-4-3-20(7-21(22)30)33-26-32-12-19-11-29(5-6-31-24(29)38)25(39)37(23(19)34-26)28-8-18(9-28)10-28/h3-4,7,12,17-18H,5-6,8-11,13-16H2,1-2H3,(H,31,38)(H,32,33,34)/t18?,28?,29-/m1/s1
• InChIKey: XKFYCFUJIUNJEB-UDCNVTLVSA-N
• XLogP: 2.84
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

The IUPAC name of (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione (CID 167351301) is (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione.

What is the SMILES notation for (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

The canonical SMILES for (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione is CC(C)N1CC2(CN(c3ccc(Nc4ncc5c(n4)N(C46CC(C4)C6)C(=O)[C@]4(CCNC4=O)C5)cc3F)C2)C1.

What is the InChIKey of (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

The InChIKey is XKFYCFUJIUNJEB-UDCNVTLVSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-17(2)35-13-27(14-35)15-36(16-27)22-4-3-20(7-21(22)30)33-26-32-12-19-11-29(5-6-31-24(29)38)25(39)37(23(19)34-26)28-8-18(9-28)10-28/h3-4,7,12,17-18H,5-6,8-11,13-16H2,1-2H3,(H,31,38)(H,32,33,34)/t18?,28?,29-/m1/s1.

What are the key properties of (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

(6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione has a molecular weight of 531.64 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-(1-bicyclo[1.1.1]pentanyl)-2-[3-fluoro-4-(2-propan-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)anilino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione is sourced from PubChem (CID 167351301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).