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

C30H35N9O3S — CID 168850657

IUPAC(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCO[C@@H]1C[C@@H]([C@H](C)Oc2cc(-c3cnn(C)n3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)N(C)C1
InChIInChI=1S/C30H35N9O3S/c1-16(22-11-17(40-4)15-38(22)2)41-24-12-20(21-14-33-39(3)36-21)34-29(35-24)26-18-7-5-9-30(27(18)42-37-26)10-6-8-23-25(30)19(13-31)28(32)43-23/h12,14,16-17,22H,5-11,15,32H2,1-4H3/t16-,17+,22-,30-/m0/s1
InChIKeyRFOZVBBBQXEUFS-AQJXFMSDSA-N
MW601.74 g/mol
LogP3.89
Rot. Bonds6

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850657) has the molecular formula C30H35N9O3S and a molecular weight of 601.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850657
Molecular FormulaC30H35N9O3S
Molecular Weight601.74 g/mol
Exact Mass601.26
IUPAC Name(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCO[C@@H]1C[C@@H]([C@H](C)Oc2cc(-c3cnn(C)n3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)N(C)C1
InChIInChI=1S/C30H35N9O3S/c1-16(22-11-17(40-4)15-38(22)2)41-24-12-20(21-14-33-39(3)36-21)34-29(35-24)26-18-7-5-9-30(27(18)42-37-26)10-6-8-23-25(30)19(13-31)28(32)43-23/h12,14,16-17,22H,5-11,15,32H2,1-4H3/t16-,17+,22-,30-/m0/s1
InChIKeyRFOZVBBBQXEUFS-AQJXFMSDSA-N
XLogP3.89
TPSA154.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850657) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CO[C@@H]1C[C@@H]([C@H](C)Oc2cc(-c3cnn(C)n3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)N(C)C1.
What is the InChIKey of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is RFOZVBBBQXEUFS-AQJXFMSDSA-N. The full InChI is InChI=1S/C30H35N9O3S/c1-16(22-11-17(40-4)15-38(22)2)41-24-12-20(21-14-33-39(3)36-21)34-29(35-24)26-18-7-5-9-30(27(18)42-37-26)10-6-8-23-25(30)19(13-31)28(32)43-23/h12,14,16-17,22H,5-11,15,32H2,1-4H3/t16-,17+,22-,30-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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 601.74 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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 168850657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).