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

C23H26FN5O2 — CID 176712992

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

(7S)-2'-amino-4-(3-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712992) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (7S)-2'-amino-4-(3-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[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-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712992
• Molecular Formula: C23H26FN5O2
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.21
• IUPAC Name: (7S)-2'-amino-4-(3-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: COc1nc2c(c(N3CCC(F)C3)n1)CO[C@@]1(CCC(C)c3ccc(N)c(C#N)c31)C2
• InChI: InChI=1S/C23H26FN5O2/c1-13-5-7-23(20-15(13)3-4-18(26)16(20)10-25)9-19-17(12-31-23)21(28-22(27-19)30-2)29-8-6-14(24)11-29/h3-4,13-14H,5-9,11-12,26H2,1-2H3/t13?,14?,23-/m0/s1
• InChIKey: VDGSRXKIHJIGTC-BLOHKPANSA-N
• XLogP: 3.35
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	3.35
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-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[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-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712992) is (7S)-2'-amino-4-(3-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[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-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[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-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is COc1nc2c(c(N3CCC(F)C3)n1)CO[C@@]1(CCC(C)c3ccc(N)c(C#N)c31)C2.

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

The InChIKey is VDGSRXKIHJIGTC-BLOHKPANSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-13-5-7-23(20-15(13)3-4-18(26)16(20)10-25)9-19-17(12-31-23)21(28-22(27-19)30-2)29-8-6-14(24)11-29/h3-4,13-14H,5-9,11-12,26H2,1-2H3/t13?,14?,23-/m0/s1.

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

(7S)-2'-amino-4-(3-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[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 3.35, 2 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-fluoropyrrolidin-1-yl)-2-methoxy-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).