2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C24H27N7OS — CID 170458973

IUPAC2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCC1CNCCN1c1nccc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3
InChIKeyPVOYBVVIBNPTPJ-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.40
Rot. Bonds2

About 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 170458973) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID170458973
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCC1CNCCN1c1nccc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3
InChIKeyPVOYBVVIBNPTPJ-UHFFFAOYSA-N
XLogP3.40
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-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

(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850708
(7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 177118264
(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176947152
(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 170183958
(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
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-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
2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910302
(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
(4S)-2-amino-3-cyano-4-methyl-N-[2-[(2S)-2,5,5-trimethyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 170183993
(3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 168910318
2'-amino-3-[5-amino-4-[amino-[1-(1-methylpyrrolidin-2-yl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104738

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 170458973) is 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-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 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1CNCCN1c1nccc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is PVOYBVVIBNPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3.
What are the key properties of 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 461.60 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 170458973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).