(7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H38N8O3S — CID 175663974

IUPAC(7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCc1nn([C@@H]2CCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)c12
InChIInChI=1S/C32H38N8O3S/c1-17-24-30(40(37-17)19-10-14-41-16-19)35-29(36-31(24)42-18(2)22-8-6-13-39(22)3)26-20-7-4-11-32(27(20)38-43-26)12-5-9-23-25(32)21(15-33)28(34)44-23/h18-19,22H,4-14,16,34H2,1-3H3/t18-,19+,22-,32-/m0/s1
InChIKeyDYAAJKKCHOLHNW-KVSFCKLASA-N
MW614.78 g/mol
LogP5.09
Rot. Bonds5

About (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 175663974) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID175663974
Molecular FormulaC32H38N8O3S
Molecular Weight614.78 g/mol
Exact Mass614.28
IUPAC Name(7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCc1nn([C@@H]2CCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)c12
InChIInChI=1S/C32H38N8O3S/c1-17-24-30(40(37-17)19-10-14-41-16-19)35-29(36-31(24)42-18(2)22-8-6-13-39(22)3)26-20-7-4-11-32(27(20)38-43-26)12-5-9-23-25(32)21(15-33)28(34)44-23/h18-19,22H,4-14,16,34H2,1-3H3/t18-,19+,22-,32-/m0/s1
InChIKeyDYAAJKKCHOLHNW-KVSFCKLASA-N
XLogP5.09
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[3-methyl-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-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-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 175663974) is (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cc1nn([C@@H]2CCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)c12.
What is the InChIKey of (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is DYAAJKKCHOLHNW-KVSFCKLASA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-17-24-30(40(37-17)19-10-14-41-16-19)35-29(36-31(24)42-18(2)22-8-6-13-39(22)3)26-20-7-4-11-32(27(20)38-43-26)12-5-9-23-25(32)21(15-33)28(34)44-23/h18-19,22H,4-14,16,34H2,1-3H3/t18-,19+,22-,32-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 614.78 g/mol, XLogP of 5.09, 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-[3-methyl-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-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 175663974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).