(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

C27H31ClN6O2S — CID 170030616

IUPAC(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
SMILESC[C@H](Oc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1[C@@H](C)CCN1C
InChIInChI=1S/C27H31ClN6O2S/c1-14-8-11-34(3)23(14)15(2)35-20-12-19(28)31-26(32-20)22-16-6-4-9-27(24(16)36-33-22)10-5-7-18-21(27)17(13-29)25(30)37-18/h12,14-15,23H,4-11,30H2,1-3H3/t14-,15-,23-,27-/m0/s1
InChIKeyRNRUARGZJIRLCI-LGWYIFADSA-N
MW539.11 g/mol
LogP5.37
Rot. Bonds4

About (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

(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 (PubChem CID 170030616) has the molecular formula C27H31ClN6O2S and a molecular weight of 539.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170030616
Molecular FormulaC27H31ClN6O2S
Molecular Weight539.11 g/mol
Exact Mass538.19
IUPAC Name(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
SMILESC[C@H](Oc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1[C@@H](C)CCN1C
InChIInChI=1S/C27H31ClN6O2S/c1-14-8-11-34(3)23(14)15(2)35-20-12-19(28)31-26(32-20)22-16-6-4-9-27(24(16)36-33-22)10-5-7-18-21(27)17(13-29)25(30)37-18/h12,14-15,23H,4-11,30H2,1-3H3/t14-,15-,23-,27-/m0/s1
InChIKeyRNRUARGZJIRLCI-LGWYIFADSA-N
XLogP5.37
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.11
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2'-amino-3-[4-chloro-6-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044233
(7S)-2'-amino-3-[4-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 171595619
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850888
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850582
(7S)-2'-amino-3-[4-azido-6-[(1S)-1-[(2S)-1-methylpyrrolidin-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 168850880
tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 168850453
tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 171595586
(8R)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106196
(7S)-2'-amino-3-[4-(6,9-diazaspiro[4.5]decan-9-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-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 168850415
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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methylpyrazole-3-carboxamide
CID 171595622
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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethylimidazole-4-carboxamide
CID 168850638

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1[C@@H](C)CCN1C.
What is the InChIKey of (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?
The InChIKey is RNRUARGZJIRLCI-LGWYIFADSA-N. The full InChI is InChI=1S/C27H31ClN6O2S/c1-14-8-11-34(3)23(14)15(2)35-20-12-19(28)31-26(32-20)22-16-6-4-9-27(24(16)36-33-22)10-5-7-18-21(27)17(13-29)25(30)37-18/h12,14-15,23H,4-11,30H2,1-3H3/t14-,15-,23-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.11 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170030616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).