(7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C28H27N7O4S — CID 177320958

IUPAC(7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESN#Cc1c(N)sc2c1[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CO)CC4)cc(Oc4cncnc4)n3)noc21
InChIInChI=1S/C28H27N7O4S/c29-10-18-22-19(40-25(18)30)4-2-6-28(22)5-1-3-17-23(35-39-24(17)28)26-33-20(37-14-27(13-36)7-8-27)9-21(34-26)38-16-11-31-15-32-12-16/h9,11-12,15,36H,1-8,13-14,30H2/t28-/m0/s1
InChIKeyPJNFLULBZYITAF-NDEPHWFRSA-N
MW557.64 g/mol
LogP4.34
Rot. Bonds7

About (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 177320958) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID177320958
Molecular FormulaC28H27N7O4S
Molecular Weight557.64 g/mol
Exact Mass557.18
IUPAC Name(7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESN#Cc1c(N)sc2c1[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CO)CC4)cc(Oc4cncnc4)n3)noc21
InChIInChI=1S/C28H27N7O4S/c29-10-18-22-19(40-25(18)30)4-2-6-28(22)5-1-3-17-23(35-39-24(17)28)26-33-20(37-14-27(13-36)7-8-27)9-21(34-26)38-16-11-31-15-32-12-16/h9,11-12,15,36H,1-8,13-14,30H2/t28-/m0/s1
InChIKeyPJNFLULBZYITAF-NDEPHWFRSA-N
XLogP4.34
TPSA166.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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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Related Compounds

N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
CID 178088701
(7S)-2'-amino-3-[4-[[1-[[9-[4-(2,6-dioxopiperidin-3-yl)phenoxy]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178088709
N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
CID 178088651
(7S)-2'-amino-3-[4-[[1-[[6-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178088694
(7S)-2'-amino-3-[4-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3,3-difluorocyclobutyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178088691
(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 177320943
2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane
CID 178105316
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168909604
(7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178088629
(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-pyridin-3-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 177320888
(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 177320880
(7S)-2'-amino-3-[4-chloro-6-[(1S)-1-[(2S,3S)-1,3-dimethylpyrrolidin-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 170030616

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 177320958) is (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is N#Cc1c(N)sc2c1[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CO)CC4)cc(Oc4cncnc4)n3)noc21.
What is the InChIKey of (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is PJNFLULBZYITAF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27N7O4S/c29-10-18-22-19(40-25(18)30)4-2-6-28(22)5-1-3-17-23(35-39-24(17)28)26-33-20(37-14-27(13-36)7-8-27)9-21(34-26)38-16-11-31-15-32-12-16/h9,11-12,15,36H,1-8,13-14,30H2/t28-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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 557.64 g/mol, XLogP of 4.34, 7 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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-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 177320958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).