(6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione

C₂₆H₃₈N₆O₃ — CID 154963678

About (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione

(6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione (PubChem CID 154963678) has the molecular formula C₂₆H₃₈N₆O₃ and a molecular weight of 482.63 g/mol. Its IUPAC name is (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione.

Molecular Properties

• Compound Name: (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
• PubChem CID: 154963678
• Molecular Formula: C₂₆H₃₈N₆O₃
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.30
• IUPAC Name: (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione
• SMILES: O=C1NCC[C@@]12Cc1cnc(NC3CCC(NC4CCOCC4)CC3)nc1N(C1CCCC1)C2=O
• InChI: InChI=1S/C26H38N6O3/c33-23-26(11-12-27-23)15-17-16-28-25(31-22(17)32(24(26)34)21-3-1-2-4-21)30-19-7-5-18(6-8-19)29-20-9-13-35-14-10-20/h16,18-21,29H,1-15H2,(H,27,33)(H,28,30,31)/t18?,19?,26-/m1/s1
• InChIKey: LAHSYOBLSHFFCG-LJLLCPEMSA-N
• XLogP: 2.31
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

The IUPAC name of (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione (CID 154963678) is (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione.

What is the SMILES notation for (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

The canonical SMILES for (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione is O=C1NCC[C@@]12Cc1cnc(NC3CCC(NC4CCOCC4)CC3)nc1N(C1CCCC1)C2=O.

What is the InChIKey of (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

The InChIKey is LAHSYOBLSHFFCG-LJLLCPEMSA-N. The full InChI is InChI=1S/C26H38N6O3/c33-23-26(11-12-27-23)15-17-16-28-25(31-22(17)32(24(26)34)21-3-1-2-4-21)30-19-7-5-18(6-8-19)29-20-9-13-35-14-10-20/h16,18-21,29H,1-15H2,(H,27,33)(H,28,30,31)/t18?,19?,26-/m1/s1.

What are the key properties of (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione?

(6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione has a molecular weight of 482.63 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-cyclopentyl-2-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[5H-pyrido[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',7-dione is sourced from PubChem (CID 154963678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154963678 — identifiers, structure, computed properties (public domain)

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