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

C26H30ClN7OS — CID 168850524

IUPAC(7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CN(C)CCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C26H30ClN7OS/c1-15-14-33(2)10-5-11-34(15)20-12-19(27)30-25(31-20)22-16-6-3-8-26(23(16)35-32-22)9-4-7-18-21(26)17(13-28)24(29)36-18/h12,15H,3-11,14,29H2,1-2H3/t15-,26-/m0/s1
InChIKeyJAIUWGLJZRUQIL-HAWMADMCSA-N
MW524.09 g/mol
LogP4.79
Rot. Bonds2

About (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850524) has the molecular formula C26H30ClN7OS and a molecular weight of 524.09 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850524
Molecular FormulaC26H30ClN7OS
Molecular Weight524.09 g/mol
Exact Mass523.19
IUPAC Name(7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CN(C)CCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C26H30ClN7OS/c1-15-14-33(2)10-5-11-34(15)20-12-19(27)30-25(31-20)22-16-6-3-8-26(23(16)35-32-22)9-4-7-18-21(26)17(13-28)24(29)36-18/h12,15H,3-11,14,29H2,1-2H3/t15-,26-/m0/s1
InChIKeyJAIUWGLJZRUQIL-HAWMADMCSA-N
XLogP4.79
TPSA108.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.09
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850524) is (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CN(C)CCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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 JAIUWGLJZRUQIL-HAWMADMCSA-N. The full InChI is InChI=1S/C26H30ClN7OS/c1-15-14-33(2)10-5-11-34(15)20-12-19(27)30-25(31-20)22-16-6-3-8-26(23(16)35-32-22)9-4-7-18-21(26)17(13-28)24(29)36-18/h12,15H,3-11,14,29H2,1-2H3/t15-,26-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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 524.09 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-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 168850524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).