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

C29H32N8O2S — CID 168850881

IUPAC(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-n2ccnc2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C29H32N8O2S/c1-17(20-7-5-12-36(20)2)38-23-14-22(37-13-11-32-16-37)33-28(34-23)25-18-6-3-9-29(26(18)35-39-25)10-4-8-21-24(29)19(15-30)27(31)40-21/h11,13-14,16-17,20H,3-10,12,31H2,1-2H3/t17-,20-,29-/m0/s1
InChIKeyRMSJNFQXFNCOOP-GIWHPOJPSA-N
MW556.70 g/mol
LogP4.65
Rot. Bonds5

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

(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850881) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850881
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC Name(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-n2ccnc2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C29H32N8O2S/c1-17(20-7-5-12-36(20)2)38-23-14-22(37-13-11-32-16-37)33-28(34-23)25-18-6-3-9-29(26(18)35-39-25)10-4-8-21-24(29)19(15-30)27(31)40-21/h11,13-14,16-17,20H,3-10,12,31H2,1-2H3/t17-,20-,29-/m0/s1
InChIKeyRMSJNFQXFNCOOP-GIWHPOJPSA-N
XLogP4.65
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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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Related Compounds

US20240174690, Example II-15
CID 168850463
US20240174690, Example II-28
CID 168850566
US20240174690, Example II-148
CID 168850595
US20240174690, Example II-154
CID 168850680
US20240174690, Example II-27
CID 168850683
US20240174690, Example II-149
CID 168850704
US20240174690, Example II-120
CID 168850752
US20240174690, Example II-185
CID 168850765
US20240174690, Example II-144
CID 168850780
US20240174690, Example II-83
CID 168850861
US20240174690, Example II-151
CID 168850891
US20240174690, Example II-11
CID 168850995

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850881) is (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(-n2ccnc2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is RMSJNFQXFNCOOP-GIWHPOJPSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-17(20-7-5-12-36(20)2)38-23-14-22(37-13-11-32-16-37)33-28(34-23)25-18-6-3-9-29(26(18)35-39-25)10-4-8-21-24(29)19(15-30)27(31)40-21/h11,13-14,16-17,20H,3-10,12,31H2,1-2H3/t17-,20-,29-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 556.70 g/mol, XLogP of 4.65, 5 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-imidazol-1-yl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).