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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide

C33H37ClN10O2S — CID 176946884

IUPACN-[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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide
SMILESC[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C2CC(C)(NC(=O)n3cnc(Cl)c3)C2)n1
InChIInChI=1S/C33H37ClN10O2S/c1-18-15-37-9-10-44(18)30-39-22(19-12-32(2,13-19)41-31(45)43-16-25(34)38-17-43)11-23(40-30)27-20-5-3-7-33(28(20)46-42-27)8-4-6-24-26(33)21(14-35)29(36)47-24/h11,16-19,37H,3-10,12-13,15,36H2,1-2H3,(H,41,45)/t18-,19?,32?,33-/m0/s1
InChIKeyMDYSMXLAMLQZES-XBOMZZGVSA-N
MW673.25 g/mol
LogP5.15
Rot. Bonds4

About 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide

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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide (PubChem CID 176946884) has the molecular formula C33H37ClN10O2S and a molecular weight of 673.25 g/mol. Its IUPAC name is 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide
PubChem CID176946884
Molecular FormulaC33H37ClN10O2S
Molecular Weight673.25 g/mol
Exact Mass672.25
IUPAC NameN-[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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide
SMILESC[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C2CC(C)(NC(=O)n3cnc(Cl)c3)C2)n1
InChIInChI=1S/C33H37ClN10O2S/c1-18-15-37-9-10-44(18)30-39-22(19-12-32(2,13-19)41-31(45)43-16-25(34)38-17-43)11-23(40-30)27-20-5-3-7-33(28(20)46-42-27)8-4-6-24-26(33)21(14-35)29(36)47-24/h11,16-19,37H,3-10,12-13,15,36H2,1-2H3,(H,41,45)/t18-,19?,32?,33-/m0/s1
InChIKeyMDYSMXLAMLQZES-XBOMZZGVSA-N
XLogP5.15
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.25
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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]-1-methylcyclobutyl]-4-chloroimidazole-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
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-[2-cyano-1-(5-fluoroimidazole-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-[(2S)-2-methylpiperazin-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176946849
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
N-[3-[(1R)-1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 178104952
N-[3-[1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-ethylamino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 178105487
US20240174690, Example II-142
CID 168850363
US20240174690, Example II-46
CID 168850665
US20240174690, Example II-170
CID 168850933
US20240174690, Example II-169
CID 168850978
US20240174690, Example II-140
CID 170031764
(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile
CID 168268197

Frequently Asked Questions

What is the IUPAC name of 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide?
The IUPAC name of 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide (CID 176946884) is 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide.
What is the SMILES notation for 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide?
The canonical SMILES for 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide is C[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C2CC(C)(NC(=O)n3cnc(Cl)c3)C2)n1.
What is the InChIKey of 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide?
The InChIKey is MDYSMXLAMLQZES-XBOMZZGVSA-N. The full InChI is InChI=1S/C33H37ClN10O2S/c1-18-15-37-9-10-44(18)30-39-22(19-12-32(2,13-19)41-31(45)43-16-25(34)38-17-43)11-23(40-30)27-20-5-3-7-33(28(20)46-42-27)8-4-6-24-26(33)21(14-35)29(36)47-24/h11,16-19,37H,3-10,12-13,15,36H2,1-2H3,(H,41,45)/t18-,19?,32?,33-/m0/s1.
What are the key properties of 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide?
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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide has a molecular weight of 673.25 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methylcyclobutyl]-4-chloroimidazole-1-carboxamide is sourced from PubChem (CID 176946884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).