(7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine

C32H40FN7O2 — CID 178025949

About (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine

(7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine (PubChem CID 178025949) has the molecular formula C32H40FN7O2 and a molecular weight of 573.72 g/mol. Its IUPAC name is (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine.

Molecular Properties

• Compound Name: (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine
• PubChem CID: 178025949
• Molecular Formula: C32H40FN7O2
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.32
• IUPAC Name: (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine
• SMILES: C[C@@H](c1cccnc1N)N(C)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c1CO[C@@]1(CCCc3ccc(N)cc31)C2
• InChI: InChI=1S/C32H40FN7O2/c1-20(24-7-4-12-36-28(24)35)39(2)29-25-18-42-32(11-3-6-21-8-9-23(34)14-26(21)32)16-27(25)37-30(38-29)41-19-31-10-5-13-40(31)17-22(33)15-31/h4,7-9,12,14,20,22H,3,5-6,10-11,13,15-19,34H2,1-2H3,(H2,35,36)/t20-,22+,31?,32-/m0/s1
• InChIKey: PKYJEADPIRPFBU-XOPPAMNPSA-N
• XLogP: 4.49
• TPSA: 115.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine?

The IUPAC name of (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine (CID 178025949) is (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine.

What is the SMILES notation for (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine?

The canonical SMILES for (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine is C[C@@H](c1cccnc1N)N(C)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c1CO[C@@]1(CCCc3ccc(N)cc31)C2.

What is the InChIKey of (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine?

The InChIKey is PKYJEADPIRPFBU-XOPPAMNPSA-N. The full InChI is InChI=1S/C32H40FN7O2/c1-20(24-7-4-12-36-28(24)35)39(2)29-25-18-42-32(11-3-6-21-8-9-23(34)14-26(21)32)16-27(25)37-30(38-29)41-19-31-10-5-13-40(31)17-22(33)15-31/h4,7-9,12,14,20,22H,3,5-6,10-11,13,15-19,34H2,1-2H3,(H2,35,36)/t20-,22+,31?,32-/m0/s1.

What are the key properties of (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine?

(7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine has a molecular weight of 573.72 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine is sourced from PubChem (CID 178025949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).