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

C32H33N9O2S — CID 168850996

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850996) has the molecular formula C32H33N9O2S and a molecular weight of 607.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 168850996
• Molecular Formula: C32H33N9O2S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.25
• IUPAC Name: (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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(-n2cncc3ccnc2-3)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C32H33N9O2S/c1-18(22-7-5-13-40(22)2)42-25-14-24(41-17-35-16-19-9-12-36-31(19)41)37-30(38-25)27-20-6-3-10-32(28(20)43-39-27)11-4-8-23-26(32)21(15-33)29(34)44-23/h9,12,14,16-18,22H,3-8,10-11,13,34H2,1-2H3/t18-,22-,32-/m0/s1
• InChIKey: YVRRHOWEJHQFLX-GANKUMKJSA-N
• XLogP: 5.15
• TPSA: 144.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850996) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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(-n2cncc3ccnc2-3)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

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

The InChIKey is YVRRHOWEJHQFLX-GANKUMKJSA-N. The full InChI is InChI=1S/C32H33N9O2S/c1-18(22-7-5-13-40(22)2)42-25-14-24(41-17-35-16-19-9-12-36-31(19)41)37-30(38-25)27-20-6-3-10-32(28(20)43-39-27)11-4-8-23-26(32)21(15-33)29(34)44-23/h9,12,14,16-18,22H,3-8,10-11,13,34H2,1-2H3/t18-,22-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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 607.74 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-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 168850996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).