6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile

C24H26N6O3S — CID 178105905

IUPAC6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile
SMILESCN1CCCC1COc1ccnc(-c2noc3c2CCCC32CCOc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C24H26N6O3S/c1-30-10-3-4-14(30)13-32-17-6-9-27-22(28-17)19-15-5-2-7-24(20(15)33-29-19)8-11-31-23-18(24)16(12-25)21(26)34-23/h6,9,14H,2-5,7-8,10-11,13,26H2,1H3
InChIKeyUHWUDSIGWRWAQZ-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.52
Rot. Bonds4

About 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile

6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile (PubChem CID 178105905) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile
PubChem CID178105905
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile
SMILESCN1CCCC1COc1ccnc(-c2noc3c2CCCC32CCOc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C24H26N6O3S/c1-30-10-3-4-14(30)13-32-17-6-9-27-22(28-17)19-15-5-2-7-24(20(15)33-29-19)8-11-31-23-18(24)16(12-25)21(26)34-23/h6,9,14H,2-5,7-8,10-11,13,26H2,1H3
InChIKeyUHWUDSIGWRWAQZ-UHFFFAOYSA-N
XLogP3.52
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-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
(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
3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane
CID 178044293
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(1,3-oxazol-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850947
(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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850996
(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-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
(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
(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168910820
(7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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 168850939
(7S)-2'-amino-3-[3-[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178107118

Frequently Asked Questions

What is the IUPAC name of 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile?
The IUPAC name of 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile (CID 178105905) is 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile.
What is the SMILES notation for 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile?
The canonical SMILES for 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile is CN1CCCC1COc1ccnc(-c2noc3c2CCCC32CCOc3sc(N)c(C#N)c32)n1.
What is the InChIKey of 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile?
The InChIKey is UHWUDSIGWRWAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-30-10-3-4-14(30)13-32-17-6-9-27-22(28-17)19-15-5-2-7-24(20(15)33-29-19)8-11-31-23-18(24)16(12-25)21(26)34-23/h6,9,14H,2-5,7-8,10-11,13,26H2,1H3.
What are the key properties of 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile?
6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile has a molecular weight of 478.58 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3'-[4-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[2,3-dihydrothieno[2,3-b]pyran-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-carbonitrile is sourced from PubChem (CID 178105905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).