(7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H39N9OS — CID 168850933

IUPAC(7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCC(C)N1CCCN(c2cc(-c3ccn(C)n3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)[C@@H](C)C1
InChIInChI=1S/C32H39N9OS/c1-19(2)40-13-7-14-41(20(3)18-40)26-16-24(23-10-15-39(4)37-23)35-31(36-26)28-21-8-5-11-32(29(21)42-38-28)12-6-9-25-27(32)22(17-33)30(34)43-25/h10,15-16,19-20H,5-9,11-14,18,34H2,1-4H3/t20-,32-/m0/s1
InChIKeyQXIMKFJETXWZKS-WEZXKFLESA-N
MW597.79 g/mol
LogP5.32
Rot. Bonds4

About (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850933) has the molecular formula C32H39N9OS and a molecular weight of 597.79 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850933
Molecular FormulaC32H39N9OS
Molecular Weight597.79 g/mol
Exact Mass597.30
IUPAC Name(7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCC(C)N1CCCN(c2cc(-c3ccn(C)n3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)[C@@H](C)C1
InChIInChI=1S/C32H39N9OS/c1-19(2)40-13-7-14-41(20(3)18-40)26-16-24(23-10-15-39(4)37-23)35-31(36-26)28-21-8-5-11-32(29(21)42-38-28)12-6-9-25-27(32)22(17-33)30(34)43-25/h10,15-16,19-20H,5-9,11-14,18,34H2,1-4H3/t20-,32-/m0/s1
InChIKeyQXIMKFJETXWZKS-WEZXKFLESA-N
XLogP5.32
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850933) is (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C)N1CCCN(c2cc(-c3ccn(C)n3)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)[C@@H](C)C1.
What is the InChIKey of (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is QXIMKFJETXWZKS-WEZXKFLESA-N. The full InChI is InChI=1S/C32H39N9OS/c1-19(2)40-13-7-14-41(20(3)18-40)26-16-24(23-10-15-39(4)37-23)35-31(36-26)28-21-8-5-11-32(29(21)42-38-28)12-6-9-25-27(32)22(17-33)30(34)43-25/h10,15-16,19-20H,5-9,11-14,18,34H2,1-4H3/t20-,32-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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 597.79 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[(2S)-2-methyl-4-propan-2-yl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)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 168850933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).