(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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

C28H31N9OS — CID 168850363

IUPAC(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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]1CNCCCN1c1cc(-n2ccnc2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C28H31N9OS/c1-17-15-31-9-4-11-37(17)22-13-21(36-12-10-32-16-36)33-27(34-22)24-18-5-2-7-28(25(18)38-35-24)8-3-6-20-23(28)19(14-29)26(30)39-20/h10,12-13,16-17,31H,2-9,11,15,30H2,1H3/t17-,28-/m0/s1
InChIKeyHCFZUESOXKLPNK-HPGBDJQBSA-N
MW541.69 g/mol
LogP3.98
Rot. Bonds3

About (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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 168850363) has the molecular formula C28H31N9OS and a molecular weight of 541.69 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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 CID168850363
Molecular FormulaC28H31N9OS
Molecular Weight541.69 g/mol
Exact Mass541.24
IUPAC Name(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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]1CNCCCN1c1cc(-n2ccnc2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C28H31N9OS/c1-17-15-31-9-4-11-37(17)22-13-21(36-12-10-32-16-36)33-27(34-22)24-18-5-2-7-28(25(18)38-35-24)8-3-6-20-23(28)19(14-29)26(30)39-20/h10,12-13,16-17,31H,2-9,11,15,30H2,1H3/t17-,28-/m0/s1
InChIKeyHCFZUESOXKLPNK-HPGBDJQBSA-N
XLogP3.98
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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 168850363) is (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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]1CNCCCN1c1cc(-n2ccnc2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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 HCFZUESOXKLPNK-HPGBDJQBSA-N. The full InChI is InChI=1S/C28H31N9OS/c1-17-15-31-9-4-11-37(17)22-13-21(36-12-10-32-16-36)33-27(34-22)24-18-5-2-7-28(25(18)38-35-24)8-3-6-20-23(28)19(14-29)26(30)39-20/h10,12-13,16-17,31H,2-9,11,15,30H2,1H3/t17-,28-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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-imidazol-1-yl-6-[(2S)-2-methyl-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 541.69 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(2S)-2-methyl-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 168850363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).