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

C31H36N8O3S — CID 172612392

IUPAC(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H]1CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C31H36N8O3S/c1-17(22-7-5-12-38(22)2)41-30-21-15-34-39(18-9-13-40-16-18)29(21)35-28(36-30)25-19-6-3-10-31(26(19)42-37-25)11-4-8-23-24(31)20(14-32)27(33)43-23/h15,17-18,22H,3-13,16,33H2,1-2H3/t17-,18+,22-,31-/m0/s1
InChIKeyCVSHNLRGHUWWNN-GLNSEAPUSA-N
MW600.75 g/mol
LogP4.78
Rot. Bonds5

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 172612392) has the molecular formula C31H36N8O3S and a molecular weight of 600.75 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID172612392
Molecular FormulaC31H36N8O3S
Molecular Weight600.75 g/mol
Exact Mass600.26
IUPAC Name(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H]1CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C31H36N8O3S/c1-17(22-7-5-12-38(22)2)41-30-21-15-34-39(18-9-13-40-16-18)29(21)35-28(36-30)25-19-6-3-10-31(26(19)42-37-25)11-4-8-23-24(31)20(14-32)27(33)43-23/h15,17-18,22H,3-13,16,33H2,1-2H3/t17-,18+,22-,31-/m0/s1
InChIKeyCVSHNLRGHUWWNN-GLNSEAPUSA-N
XLogP4.78
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 172612392) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1cnn2[C@@H]1CCOC1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is CVSHNLRGHUWWNN-GLNSEAPUSA-N. The full InChI is InChI=1S/C31H36N8O3S/c1-17(22-7-5-12-38(22)2)41-30-21-15-34-39(18-9-13-40-16-18)29(21)35-28(36-30)25-19-6-3-10-31(26(19)42-37-25)11-4-8-23-24(31)20(14-32)27(33)43-23/h15,17-18,22H,3-13,16,33H2,1-2H3/t17-,18+,22-,31-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 600.75 g/mol, XLogP of 4.78, 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]-1-[(3R)-oxolan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 172612392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).