(3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine

C33H41F2N7O3 — CID 178044188

About (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine

(3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine (PubChem CID 178044188) has the molecular formula C33H41F2N7O3 and a molecular weight of 621.73 g/mol. Its IUPAC name is (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine.

Molecular Properties

• Compound Name: (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine
• PubChem CID: 178044188
• Molecular Formula: C33H41F2N7O3
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.32
• IUPAC Name: (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine
• SMILES: C/N=C/c1c(N)ccc2c1[C@]1(CCCc3c(-c4nc(O[C@@H]5CNCC(F)(F)C5)cc(O[C@@H](C)[C@@H]5CCCN5C)n4)noc31)CC2
• InChI: InChI=1S/C33H41F2N7O3/c1-19(25-7-5-13-42(25)3)43-26-14-27(44-21-15-33(34,35)18-38-16-21)40-31(39-26)29-22-6-4-11-32(30(22)45-41-29)12-10-20-8-9-24(36)23(17-37-2)28(20)32/h8-9,14,17,19,21,25,38H,4-7,10-13,15-16,18,36H2,1-3H3/b37-17+/t19-,21-,25-,32-/m0/s1
• InChIKey: FVPJAGMRCOPRDJ-STFFAWAWSA-N
• XLogP: 4.57
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The IUPAC name of (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine (CID 178044188) is (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine.

What is the SMILES notation for (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The canonical SMILES for (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine is C/N=C/c1c(N)ccc2c1[C@]1(CCCc3c(-c4nc(O[C@@H]5CNCC(F)(F)C5)cc(O[C@@H](C)[C@@H]5CCCN5C)n4)noc31)CC2.

What is the InChIKey of (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The InChIKey is FVPJAGMRCOPRDJ-STFFAWAWSA-N. The full InChI is InChI=1S/C33H41F2N7O3/c1-19(25-7-5-13-42(25)3)43-26-14-27(44-21-15-33(34,35)18-38-16-21)40-31(39-26)29-22-6-4-11-32(30(22)45-41-29)12-10-20-8-9-24(36)23(17-37-2)28(20)32/h8-9,14,17,19,21,25,38H,4-7,10-13,15-16,18,36H2,1-3H3/b37-17+/t19-,21-,25-,32-/m0/s1.

What are the key properties of (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

(3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine has a molecular weight of 621.73 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3'-[4-[(3S)-5,5-difluoropiperidin-3-yl]oxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-(methyliminomethyl)spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine is sourced from PubChem (CID 178044188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).