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

C22H24FN5O2 — CID 178025910

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

(7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178025910) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is (7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-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)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178025910
• Molecular Formula: C22H24FN5O2
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.19
• IUPAC Name: (7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: COc1nc2c(c(NC3CC(F)C3)n1)CO[C@@]1(CCCc3ccc(N)c(C#N)c31)C2
• InChI: InChI=1S/C22H24FN5O2/c1-29-21-27-18-9-22(6-2-3-12-4-5-17(25)15(10-24)19(12)22)30-11-16(18)20(28-21)26-14-7-13(23)8-14/h4-5,13-14H,2-3,6-9,11,25H2,1H3,(H,26,27,28)/t13?,14?,22-/m0/s1
• InChIKey: JTGXZRKGKGAMGB-PZEOVBFPSA-N
• XLogP: 3.16
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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)amino]-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)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178025910) is (7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-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)amino]-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)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is COc1nc2c(c(NC3CC(F)C3)n1)CO[C@@]1(CCCc3ccc(N)c(C#N)c31)C2.

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

The InChIKey is JTGXZRKGKGAMGB-PZEOVBFPSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-29-21-27-18-9-22(6-2-3-12-4-5-17(25)15(10-24)19(12)22)30-11-16(18)20(28-21)26-14-7-13(23)8-14/h4-5,13-14H,2-3,6-9,11,25H2,1H3,(H,26,27,28)/t13?,14?,22-/m0/s1.

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

(7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 409.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-4-[(3-fluorocyclobutyl)amino]-2-methoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178025910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).