N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide

C30H35N11O2S — CID 176947131

IUPACN-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide
SMILESCCc1ncn(C(=O)N(C)c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n2)n1
InChIInChI=1S/C30H35N11O2S/c1-4-22-34-16-41(37-22)29(42)39(3)23-13-20(35-28(36-23)40-12-11-33-15-17(40)2)25-18-7-5-9-30(26(18)43-38-25)10-6-8-21-24(30)19(14-31)27(32)44-21/h13,16-17,33H,4-12,15,32H2,1-3H3/t17-,30-/m0/s1
InChIKeyRGXVZRGYJYJRED-ZOKDDAQRSA-N
MW613.75 g/mol
LogP3.66
Rot. Bonds4

About N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide

N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide (PubChem CID 176947131) has the molecular formula C30H35N11O2S and a molecular weight of 613.75 g/mol. Its IUPAC name is N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide
PubChem CID176947131
Molecular FormulaC30H35N11O2S
Molecular Weight613.75 g/mol
Exact Mass613.27
IUPAC NameN-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide
SMILESCCc1ncn(C(=O)N(C)c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n2)n1
InChIInChI=1S/C30H35N11O2S/c1-4-22-34-16-41(37-22)29(42)39(3)23-13-20(35-28(36-23)40-12-11-33-15-17(40)2)25-18-7-5-9-30(26(18)43-38-25)10-6-8-21-24(30)19(14-31)27(32)44-21/h13,16-17,33H,4-12,15,32H2,1-3H3/t17-,30-/m0/s1
InChIKeyRGXVZRGYJYJRED-ZOKDDAQRSA-N
XLogP3.66
TPSA167.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide with MolForge

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Related Compounds

(S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CID 168268198
(7S)-2'-amino-3-[6-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-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 168909730
(7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-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 176803129
N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide
CID 176946645
(7S)-2'-amino-3-[4-[7,7-dimethyl-6-[3-(trifluoromethoxy)-1,2,4-triazole-1-carbonyl]-2,6-diazaspiro[3.6]decan-2-yl]-6-[(2S)-2-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176946852
(7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176947118
2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 177118251
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-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide
CID 177934220
1-[1-[2-(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,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrazol-3-yl]-3-[(3S)-oxolan-3-yl]urea
CID 177940701
(7S)-2'-amino-3-[4-[(3R)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104682
2'-amino-3-[4-[3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104734
(7S)-2'-amino-3-[3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-7-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104819

Frequently Asked Questions

What is the IUPAC name of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide (CID 176947131) is N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide is CCc1ncn(C(=O)N(C)c2cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n2)n1.
What is the InChIKey of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide?
The InChIKey is RGXVZRGYJYJRED-ZOKDDAQRSA-N. The full InChI is InChI=1S/C30H35N11O2S/c1-4-22-34-16-41(37-22)29(42)39(3)23-13-20(35-28(36-23)40-12-11-33-15-17(40)2)25-18-7-5-9-30(26(18)43-38-25)10-6-8-21-24(30)19(14-31)27(32)44-21/h13,16-17,33H,4-12,15,32H2,1-3H3/t17-,30-/m0/s1.
What are the key properties of N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide?
N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide has a molecular weight of 613.75 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-ethyl-N-methyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 176947131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).