(3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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

C31H39N7O3 — CID 178044147

About (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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-[[(2R)-2-hydroxypropyl]-methylamino]-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 178044147) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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-[[(2R)-2-hydroxypropyl]-methylamino]-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: 178044147
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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(N(C)C[C@@H](C)O)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C31H39N7O3/c1-18(39)17-38(4)25-15-26(40-19(2)24-8-6-14-37(24)3)35-30(34-25)28-21-7-5-12-31(29(21)41-36-28)13-11-20-9-10-23(33)22(16-32)27(20)31/h9-10,15,18-19,24,39H,5-8,11-14,17,33H2,1-4H3/t18-,19+,24+,31+/m1/s1
• InChIKey: OAXKIVQQZPRZED-LORXNSHLSA-N
• XLogP: 3.83
• TPSA: 137.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(2R)-2-hydroxypropyl]-methylamino]-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-[[(2R)-2-hydroxypropyl]-methylamino]-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 178044147) is (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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-[[(2R)-2-hydroxypropyl]-methylamino]-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-[[(2R)-2-hydroxypropyl]-methylamino]-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(N(C)C[C@@H](C)O)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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 OAXKIVQQZPRZED-LORXNSHLSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-18(39)17-38(4)25-15-26(40-19(2)24-8-6-14-37(24)3)35-30(34-25)28-21-7-5-12-31(29(21)41-36-28)13-11-20-9-10-23(33)22(16-32)27(20)31/h9-10,15,18-19,24,39H,5-8,11-14,17,33H2,1-4H3/t18-,19+,24+,31+/m1/s1.

What are the key properties of (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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-[[(2R)-2-hydroxypropyl]-methylamino]-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 557.70 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3'-[4-[[(2R)-2-hydroxypropyl]-methylamino]-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 178044147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).