(7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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

C34H44N8O2S — CID 168850415

IUPAC(7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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
SMILESC[C@H](Oc1cc(N2CCNC3(CCCC3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H44N8O2S/c1-21(24-9-7-16-41(24)2)43-27-18-26(42-17-15-37-33(20-42)11-3-4-12-33)38-32(39-27)29-22-8-5-13-34(30(22)44-40-29)14-6-10-25-28(34)23(19-35)31(36)45-25/h18,21,24,37H,3-17,20,36H2,1-2H3/t21-,24-,34-/m0/s1
InChIKeyWLZBZNGHYJAJSO-UPRSEHHPSA-N
MW628.85 g/mol
LogP5.19
Rot. Bonds5

About (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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-(6,9-diazaspiro[4.5]decan-9-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 168850415) has the molecular formula C34H44N8O2S and a molecular weight of 628.85 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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-(6,9-diazaspiro[4.5]decan-9-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 CID168850415
Molecular FormulaC34H44N8O2S
Molecular Weight628.85 g/mol
Exact Mass628.33
IUPAC Name(7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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
SMILESC[C@H](Oc1cc(N2CCNC3(CCCC3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H44N8O2S/c1-21(24-9-7-16-41(24)2)43-27-18-26(42-17-15-37-33(20-42)11-3-4-12-33)38-32(39-27)29-22-8-5-13-34(30(22)44-40-29)14-6-10-25-28(34)23(19-35)31(36)45-25/h18,21,24,37H,3-17,20,36H2,1-2H3/t21-,24-,34-/m0/s1
InChIKeyWLZBZNGHYJAJSO-UPRSEHHPSA-N
XLogP5.19
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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-(6,9-diazaspiro[4.5]decan-9-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 168850415) is (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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-(6,9-diazaspiro[4.5]decan-9-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-(6,9-diazaspiro[4.5]decan-9-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(N2CCNC3(CCCC3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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 WLZBZNGHYJAJSO-UPRSEHHPSA-N. The full InChI is InChI=1S/C34H44N8O2S/c1-21(24-9-7-16-41(24)2)43-27-18-26(42-17-15-37-33(20-42)11-3-4-12-33)38-32(39-27)29-22-8-5-13-34(30(22)44-40-29)14-6-10-25-28(34)23(19-35)31(36)45-25/h18,21,24,37H,3-17,20,36H2,1-2H3/t21-,24-,34-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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-(6,9-diazaspiro[4.5]decan-9-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 628.85 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-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 168850415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).