8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C29H37N5O2 — CID 167346530

About 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167346530) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 167346530
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(O)CCC1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@@H]5CC6CCC5C6)c4n3)cc2)CC1
• InChI: InChI=1S/C29H37N5O2/c1-19(35)2-3-20-12-14-33(15-13-20)25-9-7-24(8-10-25)31-29-30-18-23-6-11-27(36)34(28(23)32-29)26-17-21-4-5-22(26)16-21/h6-11,18-22,26,35H,2-5,12-17H2,1H3,(H,30,31,32)/t19?,21?,22?,26-/m1/s1
• InChIKey: LFEIANDMICYXHY-JNLMOAAUSA-N
• XLogP: 5.27
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.27
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'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 167346530) is 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is CC(O)CCC1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@@H]5CC6CCC5C6)c4n3)cc2)CC1.

What is the InChIKey of 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LFEIANDMICYXHY-JNLMOAAUSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-19(35)2-3-20-12-14-33(15-13-20)25-9-7-24(8-10-25)31-29-30-18-23-6-11-27(36)34(28(23)32-29)26-17-21-4-5-22(26)16-21/h6-11,18-22,26,35H,2-5,12-17H2,1H3,(H,30,31,32)/t19?,21?,22?,26-/m1/s1.

What are the key properties of 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 487.65 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167346530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).