(7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C23H26FN5O2 — CID 178025909

About (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178025909) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178025909
• Molecular Formula: C23H26FN5O2
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.21
• IUPAC Name: (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: COc1nc2c(c(N(C)C3CC(F)C3)n1)CO[C@@]1(CCCc3ccc(N)c(C#N)c31)C2
• InChI: InChI=1S/C23H26FN5O2/c1-29(15-8-14(24)9-15)21-17-12-31-23(10-19(17)27-22(28-21)30-2)7-3-4-13-5-6-18(26)16(11-25)20(13)23/h5-6,14-15H,3-4,7-10,12,26H2,1-2H3/t14?,15?,23-/m0/s1
• InChIKey: ZNTBXAPFQJXIII-ITWBZBEWSA-N
• XLogP: 3.18
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178025909) is (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is COc1nc2c(c(N(C)C3CC(F)C3)n1)CO[C@@]1(CCCc3ccc(N)c(C#N)c31)C2.

What is the InChIKey of (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is ZNTBXAPFQJXIII-ITWBZBEWSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-29(15-8-14(24)9-15)21-17-12-31-23(10-19(17)27-22(28-21)30-2)7-3-4-13-5-6-18(26)16(11-25)20(13)23/h5-6,14-15H,3-4,7-10,12,26H2,1-2H3/t14?,15?,23-/m0/s1.

What are the key properties of (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 423.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-4-[(3-fluorocyclobutyl)-methylamino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178025909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).