(3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C31H37N7O4 — CID 178044482

About (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

(3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044482) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044482
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: C[C@H](Oc1cc(OCC2(O)CNC2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C31H37N7O4/c1-18(23-6-4-12-38(23)2)41-25-13-24(40-17-30(39)15-34-16-30)35-29(36-25)27-20-5-3-10-31(28(20)42-37-27)11-9-19-7-8-22(33)21(14-32)26(19)31/h7-8,13,18,23,34,39H,3-6,9-12,15-17,33H2,1-2H3/t18-,23-,31-/m0/s1
• InChIKey: VMUWOVZRNDPZKD-WFVHDZLRSA-N
• XLogP: 2.73
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044482) is (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

What is the SMILES notation for (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is C[C@H](Oc1cc(OCC2(O)CNC2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is VMUWOVZRNDPZKD-WFVHDZLRSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-18(23-6-4-12-38(23)2)41-25-13-24(40-17-30(39)15-34-16-30)35-29(36-25)27-20-5-3-10-31(28(20)42-37-27)11-9-19-7-8-22(33)21(14-32)26(19)31/h7-8,13,18,23,34,39H,3-6,9-12,15-17,33H2,1-2H3/t18-,23-,31-/m0/s1.

What are the key properties of (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

(3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 571.68 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3'-[4-[(3-hydroxyazetidin-3-yl)methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).