(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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

C32H39FN8O2S — CID 170025362

IUPAC(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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
SMILESC[C@H](Oc1cc(N2CCNC3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C32H39FN8O2S/c1-18(22-13-19(33)16-40(22)2)42-25-14-24(41-12-11-36-31(17-41)9-10-31)37-30(38-25)27-20-5-3-7-32(28(20)39-43-27)8-4-6-23-26(32)21(15-34)29(35)44-23/h14,18-19,22,36H,3-13,16-17,35H2,1-2H3/t18-,19+,22-,32-/m0/s1
InChIKeyISUZWIVVRCOVSJ-KVSFCKLASA-N
MW618.78 g/mol
LogP4.36
Rot. Bonds5

About (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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 170025362) has the molecular formula C32H39FN8O2S and a molecular weight of 618.78 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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 CID170025362
Molecular FormulaC32H39FN8O2S
Molecular Weight618.78 g/mol
Exact Mass618.29
IUPAC Name(7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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
SMILESC[C@H](Oc1cc(N2CCNC3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C32H39FN8O2S/c1-18(22-13-19(33)16-40(22)2)42-25-14-24(41-12-11-36-31(17-41)9-10-31)37-30(38-25)27-20-5-3-7-32(28(20)39-43-27)8-4-6-23-26(32)21(15-34)29(35)44-23/h14,18-19,22,36H,3-13,16-17,35H2,1-2H3/t18-,19+,22-,32-/m0/s1
InChIKeyISUZWIVVRCOVSJ-KVSFCKLASA-N
XLogP4.36
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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 170025362) is (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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 C[C@H](Oc1cc(N2CCNC3(CC3)C2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 ISUZWIVVRCOVSJ-KVSFCKLASA-N. The full InChI is InChI=1S/C32H39FN8O2S/c1-18(22-13-19(33)16-40(22)2)42-25-14-24(41-12-11-36-31(17-41)9-10-31)37-30(38-25)27-20-5-3-7-32(28(20)39-43-27)8-4-6-23-26(32)21(15-34)29(35)44-23/h14,18-19,22,36H,3-13,16-17,35H2,1-2H3/t18-,19+,22-,32-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(2S,4R)-4-fluoro-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 618.78 g/mol, XLogP of 4.36, 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-(4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S,4R)-4-fluoro-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 170025362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).