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

C26H31N7OS — CID 168850577

IUPAC(7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCc1cc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CCCNC[C@@H]2C)n1
InChIInChI=1S/C26H31N7OS/c1-15-12-19(31-25(30-15)33-11-5-10-29-14-16(33)2)22-17-6-3-8-26(23(17)32-34-22)9-4-7-20-21(26)18(13-27)24(28)35-20/h12,16,29H,3-11,14,28H2,1-2H3/t16-,26-/m0/s1
InChIKeyMSMPZDBKUOJLOD-QMTYFTJSSA-N
MW489.65 g/mol
LogP4.10
Rot. Bonds2

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

(7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850577) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850577
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name(7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCc1cc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CCCNC[C@@H]2C)n1
InChIInChI=1S/C26H31N7OS/c1-15-12-19(31-25(30-15)33-11-5-10-29-14-16(33)2)22-17-6-3-8-26(23(17)32-34-22)9-4-7-20-21(26)18(13-27)24(28)35-20/h12,16,29H,3-11,14,28H2,1-2H3/t16-,26-/m0/s1
InChIKeyMSMPZDBKUOJLOD-QMTYFTJSSA-N
XLogP4.10
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-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-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850577) is (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cc1cc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc(N2CCCNC[C@@H]2C)n1.
What is the InChIKey of (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is MSMPZDBKUOJLOD-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-15-12-19(31-25(30-15)33-11-5-10-29-14-16(33)2)22-17-6-3-8-26(23(17)32-34-22)9-4-7-20-21(26)18(13-27)24(28)35-20/h12,16,29H,3-11,14,28H2,1-2H3/t16-,26-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 489.65 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[6-methyl-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).