(7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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

C31H34FN9O2S — CID 168850680

About (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 168850680) has the molecular formula C31H34FN9O2S and a molecular weight of 615.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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: 168850680
• Molecular Formula: C31H34FN9O2S
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.25
• IUPAC Name: (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C31H34FN9O2S/c1-16(22-9-18(32)15-40(22)2)42-25-10-24(41-14-17-12-35-13-21(17)38-41)36-30(37-25)27-19-5-3-7-31(28(19)43-39-27)8-4-6-23-26(31)20(11-33)29(34)44-23/h10,14,16,18,22,35H,3-9,12-13,15,34H2,1-2H3/t16-,18+,22-,31-/m0/s1
• InChIKey: LDWCNOPYUQHSLO-DSAGTOHNSA-N
• XLogP: 4.20
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 168850680) is (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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(-n2cc3c(n2)CNC3)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 LDWCNOPYUQHSLO-DSAGTOHNSA-N. The full InChI is InChI=1S/C31H34FN9O2S/c1-16(22-9-18(32)15-40(22)2)42-25-10-24(41-14-17-12-35-13-21(17)38-41)36-30(37-25)27-19-5-3-7-31(28(19)43-39-27)8-4-6-23-26(31)20(11-33)29(34)44-23/h10,14,16,18,22,35H,3-9,12-13,15,34H2,1-2H3/t16-,18+,22-,31-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 615.74 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 168850680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).