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-methyltriazole-4-carboxamide

C30H34N10O3S — CID 168850674

IUPAC1-[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-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(-c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)nn1
InChIInChI=1S/C30H34N10O3S/c1-16(20-8-6-12-39(20)3)42-23-13-22(40-15-19(36-38-40)29(41)33-2)34-28(35-23)25-17-7-4-10-30(26(17)43-37-25)11-5-9-21-24(30)18(14-31)27(32)44-21/h13,15-16,20H,4-12,32H2,1-3H3,(H,33,41)/t16-,20-,30-/m0/s1
InChIKeyFHYUPAHDRNXBQT-DTDOIZJWSA-N
MW614.74 g/mol
LogP3.41
Rot. Bonds6

About 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-methyltriazole-4-carboxamide

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-methyltriazole-4-carboxamide (PubChem CID 168850674) has the molecular formula C30H34N10O3S and a molecular weight of 614.74 g/mol. Its IUPAC name is 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-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[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-methyltriazole-4-carboxamide
PubChem CID168850674
Molecular FormulaC30H34N10O3S
Molecular Weight614.74 g/mol
Exact Mass614.25
IUPAC Name1-[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-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(-c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)nn1
InChIInChI=1S/C30H34N10O3S/c1-16(20-8-6-12-39(20)3)42-23-13-22(40-15-19(36-38-40)29(41)33-2)34-28(35-23)25-17-7-4-10-30(26(17)43-37-25)11-5-9-21-24(30)18(14-31)27(32)44-21/h13,15-16,20H,4-12,32H2,1-3H3,(H,33,41)/t16-,20-,30-/m0/s1
InChIKeyFHYUPAHDRNXBQT-DTDOIZJWSA-N
XLogP3.41
TPSA173.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methyltriazole-4-carboxamide?
The IUPAC name of 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-methyltriazole-4-carboxamide (CID 168850674) is 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-methyltriazole-4-carboxamide.
What is the SMILES notation for 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-methyltriazole-4-carboxamide?
The canonical SMILES for 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-methyltriazole-4-carboxamide is CNC(=O)c1cn(-c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)nn1.
What is the InChIKey of 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-methyltriazole-4-carboxamide?
The InChIKey is FHYUPAHDRNXBQT-DTDOIZJWSA-N. The full InChI is InChI=1S/C30H34N10O3S/c1-16(20-8-6-12-39(20)3)42-23-13-22(40-15-19(36-38-40)29(41)33-2)34-28(35-23)25-17-7-4-10-30(26(17)43-37-25)11-5-9-21-24(30)18(14-31)27(32)44-21/h13,15-16,20H,4-12,32H2,1-3H3,(H,33,41)/t16-,20-,30-/m0/s1.
What are the key properties of 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-methyltriazole-4-carboxamide?
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-methyltriazole-4-carboxamide has a molecular weight of 614.74 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyltriazole-4-carboxamide is sourced from PubChem (CID 168850674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).