(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H42N8O3S — CID 170030407

IUPAC(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1cc(N2CCNC3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C33H42N8O3S/c1-19(27-22(42-3)8-14-40(27)2)43-25-16-24(41-15-13-36-32(18-41)11-12-32)37-31(38-25)28-20-6-4-9-33(29(20)39-44-28)10-5-7-23-26(33)21(17-34)30(35)45-23/h16,19,22,27,36H,4-15,18,35H2,1-3H3/t19-,22-,27+,33-/m0/s1
InChIKeyBWDTYABKUHJYLG-OXTFVOFPSA-N
MW630.82 g/mol
LogP4.03
Rot. Bonds6

About (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 170030407) has the molecular formula C33H42N8O3S and a molecular weight of 630.82 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID170030407
Molecular FormulaC33H42N8O3S
Molecular Weight630.82 g/mol
Exact Mass630.31
IUPAC Name(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1cc(N2CCNC3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C33H42N8O3S/c1-19(27-22(42-3)8-14-40(27)2)43-25-16-24(41-15-13-36-32(18-41)11-12-32)37-31(38-25)28-20-6-4-9-33(29(20)39-44-28)10-5-7-23-26(33)21(17-34)30(35)45-23/h16,19,22,27,36H,4-15,18,35H2,1-3H3/t19-,22-,27+,33-/m0/s1
InChIKeyBWDTYABKUHJYLG-OXTFVOFPSA-N
XLogP4.03
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-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-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 170030407) is (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1cc(N2CCNC3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is BWDTYABKUHJYLG-OXTFVOFPSA-N. The full InChI is InChI=1S/C33H42N8O3S/c1-19(27-22(42-3)8-14-40(27)2)43-25-16-24(41-15-13-36-32(18-41)11-12-32)37-31(38-25)28-20-6-4-9-33(29(20)39-44-28)10-5-7-23-26(33)21(17-34)30(35)45-23/h16,19,22,27,36H,4-15,18,35H2,1-3H3/t19-,22-,27+,33-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 630.82 g/mol, XLogP of 4.03, 6 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-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 170030407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).