(7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H41FN8O2S — CID 171595609

About (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 171595609) has the molecular formula C32H41FN8O2S and a molecular weight of 620.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 171595609
• Molecular Formula: C32H41FN8O2S
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.31
• IUPAC Name: (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1cc(N2C[C@@H](N(C)C)[C@@H](F)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C32H41FN8O2S/c1-18(22-9-7-13-40(22)4)42-26-14-25(41-16-21(33)23(17-41)39(2)3)36-31(37-26)28-19-8-5-11-32(29(19)43-38-28)12-6-10-24-27(32)20(15-34)30(35)44-24/h14,18,21-23H,5-13,16-17,35H2,1-4H3/t18-,21-,22-,23+,32-/m0/s1
• InChIKey: PSXOTRKLYOGQQH-KUULLURKSA-N
• XLogP: 4.56
• TPSA: 120.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 171595609) is (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

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

The canonical SMILES for (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(N2C[C@@H](N(C)C)[C@@H](F)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

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

The InChIKey is PSXOTRKLYOGQQH-KUULLURKSA-N. The full InChI is InChI=1S/C32H41FN8O2S/c1-18(22-9-7-13-40(22)4)42-26-14-25(41-16-21(33)23(17-41)39(2)3)36-31(37-26)28-19-8-5-11-32(29(19)43-38-28)12-6-10-24-27(32)20(15-34)30(35)44-24/h14,18,21-23H,5-13,16-17,35H2,1-4H3/t18-,21-,22-,23+,32-/m0/s1.

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

(7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 620.80 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 171595609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).