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

C31H33N7O2S — CID 168850450

IUPAC(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-c2ccccn2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C31H33N7O2S/c1-18(23-10-7-15-38(23)2)39-25-16-22(21-9-3-4-14-34-21)35-30(36-25)27-19-8-5-12-31(28(19)40-37-27)13-6-11-24-26(31)20(17-32)29(33)41-24/h3-4,9,14,16,18,23H,5-8,10-13,15,33H2,1-2H3/t18-,23-,31-/m0/s1
InChIKeyJFUYUTORRPOVER-WFVHDZLRSA-N
MW567.72 g/mol
LogP5.53
Rot. Bonds5

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850450) has the molecular formula C31H33N7O2S and a molecular weight of 567.72 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850450
Molecular FormulaC31H33N7O2S
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC Name(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-c2ccccn2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C31H33N7O2S/c1-18(23-10-7-15-38(23)2)39-25-16-22(21-9-3-4-14-34-21)35-30(36-25)27-19-8-5-12-31(28(19)40-37-27)13-6-11-24-26(31)20(17-32)29(33)41-24/h3-4,9,14,16,18,23H,5-8,10-13,15,33H2,1-2H3/t18-,23-,31-/m0/s1
InChIKeyJFUYUTORRPOVER-WFVHDZLRSA-N
XLogP5.53
TPSA126.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850450) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(-c2ccccn2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is JFUYUTORRPOVER-WFVHDZLRSA-N. The full InChI is InChI=1S/C31H33N7O2S/c1-18(23-10-7-15-38(23)2)39-25-16-22(21-9-3-4-14-34-21)35-30(36-25)27-19-8-5-12-31(28(19)40-37-27)13-6-11-24-26(31)20(17-32)29(33)41-24/h3-4,9,14,16,18,23H,5-8,10-13,15,33H2,1-2H3/t18-,23-,31-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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 567.72 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyridin-2-ylpyrimidin-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 168850450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).