(7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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

C30H35N9O3S — CID 168850511

IUPAC(7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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
SMILESCOCc1cn(-c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)nn1
InChIInChI=1S/C30H35N9O3S/c1-17(21-8-6-12-38(21)2)41-24-13-23(39-15-18(16-40-3)35-37-39)33-29(34-24)26-19-7-4-10-30(27(19)42-36-26)11-5-9-22-25(30)20(14-31)28(32)43-22/h13,15,17,21H,4-12,16,32H2,1-3H3/t17-,21-,30-/m0/s1
InChIKeyZIMSKVCOCJHPKL-OMHNMQNISA-N
MW601.74 g/mol
LogP4.19
Rot. Bonds7

About (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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

(7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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 (PubChem CID 168850511) has the molecular formula C30H35N9O3S and a molecular weight of 601.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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
PubChem CID168850511
Molecular FormulaC30H35N9O3S
Molecular Weight601.74 g/mol
Exact Mass601.26
IUPAC Name(7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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
SMILESCOCc1cn(-c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)nn1
InChIInChI=1S/C30H35N9O3S/c1-17(21-8-6-12-38(21)2)41-24-13-23(39-15-18(16-40-3)35-37-39)33-29(34-24)26-19-7-4-10-30(27(19)42-36-26)11-5-9-22-25(30)20(14-31)28(32)43-22/h13,15,17,21H,4-12,16,32H2,1-3H3/t17-,21-,30-/m0/s1
InChIKeyZIMSKVCOCJHPKL-OMHNMQNISA-N
XLogP4.19
TPSA154.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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?
The IUPAC name of (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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 168850511) is (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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.
What is the SMILES notation for (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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?
The canonical SMILES for (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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 is COCc1cn(-c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)nn1.
What is the InChIKey of (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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?
The InChIKey is ZIMSKVCOCJHPKL-OMHNMQNISA-N. The full InChI is InChI=1S/C30H35N9O3S/c1-17(21-8-6-12-38(21)2)41-24-13-23(39-15-18(16-40-3)35-37-39)33-29(34-24)26-19-7-4-10-30(27(19)42-36-26)11-5-9-22-25(30)20(14-31)28(32)43-22/h13,15,17,21H,4-12,16,32H2,1-3H3/t17-,21-,30-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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?
(7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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 has a molecular weight of 601.74 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[4-(methoxymethyl)triazol-1-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 is sourced from PubChem (CID 168850511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).